3-Cyclopentyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid|3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|3-cyclopentyl-4-oxo-10-oxa-3-az...

General Information

Structure

Molecular Formula

C₁₄H₁₇NO₄

Molecular Mass

263.28908

Exact Mass

263.11575803

Charge

InChI

InChI=1S/C14H17NO4/c16-12-11-10(13(17)18)9-5-6-14(11,19-9)7-15(12)8-3-1-2-4-8/h5-6,8-11H,1-4,7H2,(H,17,18)

InChIKey

SZDGAPWYJPRMQH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)C1CCCC1)O2

Isomeric Smiles

C1=CC2C(C3C1(O2)CN(C3=O)C1CCCC1)C(=O)O

Calculated Properties

JChem

Acid pKa

4.1833115

H Acceptors

H Donor

LogD (pH = 5.5)

-0.82426244

LogD (pH = 7.4)

-2.5345118

Log P

0.5102309

Molar Refractivity

66.3647

Polarizability

25.85505

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Cyclopentyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid2-cyclopentyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

IUPAC name

3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

IUPAC Traditional name

3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 3-cyclopentyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD04116080

PubChem SID

160976913

PubChem CID

2772052

Registration numbers

Properties

Safety Information

Storage Warning