5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]pentanoic acid|5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]pentanoic acid|5-Oxo-5-[(...

General Information

Structure

Molecular Formula

C₁₆H₂₀N₂O₄

Molecular Mass

304.341

Exact Mass

304.14230713

Charge

InChI

InChI=1S/C16H20N2O4/c19-14(4-2-6-16(21)22)17-8-11-7-12(10-17)13-3-1-5-15(20)18(13)9-11/h1,3,5,11-12H,2,4,6-10H2,(H,21,22)

InChIKey

RASWLHVGCNLLJG-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

Isomeric Smiles

n12c([C@@H]3CN(C(=O)CCCC(=O)O)C[C@H](C2)C3)cccc1=O

Calculated Properties

JChem

Acid pKa

4.4237075

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5102924

LogD (pH = 7.4)

-3.270142

Log P

-0.4004799

Molar Refractivity

81.9885

Polarizability

30.52409

Polar Surface Area

77.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-oxo-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]pentanoic acid 5-oxo-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl]pentanoic acid 5-oxo-5-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl]pentanoic acid

IUPAC Traditional name

Synonyms

5-Oxo-5-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]pentanoic acid5-oxo-5-((1R,5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)pentanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162025755

PubChem CID

24279051

MDL Number

MFCD15730895

Registration numbers

Properties

Safety Information

MSDS Link