(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one|(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one|(8aR)-3-(hydroxymet...

General Information

Structure

Molecular Formula

C₁₅H₁₉NO₃

Molecular Mass

261.31626

Exact Mass

261.13649347

Charge

InChI

InChI=1S/C15H19NO3/c1-15-9-5-8-13(18)16(15)12(10-17)14(19-15)11-6-3-2-4-7-11/h2-4,6-7,12,14,17H,5,8-10H2,1H3/t12?,14?,15-/m1/s1

InChIKey

HMPLCFQDHIGQMF-PESDSKBTSA-N

Canonic Smiles

OCC1C(O[C@]2(N1C(=O)CCC2)C)c1ccccc1

Isomeric Smiles

N12[C@](OC(C1CO)c1ccccc1)(CCCC2=O)C

Calculated Properties

JChem

Acid pKa

14.994332

H Acceptors

H Donor

LogD (pH = 5.5)

1.3692795

LogD (pH = 7.4)

1.3692795

Log P

1.3692795

Molar Refractivity

70.9452

Polarizability

27.965965

Polar Surface Area

49.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

IUPAC Traditional name

(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyl-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

Synonyms

(8aR)-3-(hydroxymethyl)-8a-methyl-2-phenyltetrahydro-2H-oxazolo[3,2-a]pyridin-5(3H)-one

Names and Identifiers

Registration numbers

PubChem SID

162108083

PubChem CID

16394631

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119650