4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-10-oxa-3-aza -tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid|4-oxo...

General Information

Structure

Molecular Formula

C₁₄H₁₇NO₅

Molecular Mass

279.28848

Exact Mass

279.11067265

Charge

InChI

InChI=1S/C14H17NO5/c16-12-11-10(13(17)18)9-3-4-14(11,20-9)7-15(12)6-8-2-1-5-19-8/h3-4,8-11H,1-2,5-7H2,(H,17,18)

InChIKey

ZIXZUJGRFYPACJ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)CC1CCCO1)O2

Isomeric Smiles

C123C(C(C(O1)C=C3)C(=O)O)C(=O)N(C2)CC1CCCO1

Calculated Properties

JChem

Acid pKa

4.069737

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8685366

LogD (pH = 7.4)

-3.5435977

Log P

-0.42588195

Molar Refractivity

68.2062

Polarizability

26.600065

Polar Surface Area

76.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-10-oxa-3-aza -tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid1-oxo-2-((tetrahydrofuran-2-yl)methyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

2772043

PubChem SID

160978027

MDL Number

MFCD06411475

Registration numbers

Properties

Safety Information

TSCA Listed