CAS 1212312-56-5|3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0<sup>1</sup>,<sup>5</sup>]dec-8-ene-6-carboxylic acid|3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid...

General Information

Structure

Molecular Formula

C₁₅H₁₉NO₄

Molecular Mass

277.31566

Exact Mass

277.13140809

Charge

InChI

InChI=1S/C15H19NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h6-7,9-12H,1-5,8H2,(H,18,19)

InChIKey

SDOCVRCDRWCALS-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)C1CCCCC1)O2

Isomeric Smiles

C123C(C(C(O2)C=C3)C(=O)O)C(=O)N(C1)C1CCCCC1

Calculated Properties

JChem

Acid pKa

4.248606

H Acceptors

H Donor

LogD (pH = 5.5)

-0.31799796

LogD (pH = 7.4)

-2.045004

Log P

0.95479953

Molar Refractivity

70.9657

Polarizability

27.682594

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

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

Synonyms

3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid3-Cyclohexyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties