CAS 436811-01-7|4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|3-isopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|3-Isopropyl-4-ox...

General Information

Structure

Molecular Formula

C₁₂H₁₅NO₄

Molecular Mass

237.2518

Exact Mass

237.10010797

Charge

InChI

InChI=1S/C12H15NO4/c1-6(2)13-5-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,6-9H,5H2,1-2H3,(H,15,16)

InChIKey

PHAYITCIRICDCI-UHFFFAOYSA-N

Canonic Smiles

CC(N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C

Isomeric Smiles

C12C(=O)N(CC31OC(C2C(=O)O)C=C3)C(C)C

Calculated Properties

JChem

Acid pKa

4.1661654

H Acceptors

H Donor

LogD (pH = 5.5)

-1.4218459

LogD (pH = 7.4)

-3.1272786

Log P

-0.071088016

Molar Refractivity

59.1189

Polarizability

22.913713

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 4-oxo-3-(propan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

IUPAC Traditional name

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

Synonyms

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties