(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H19NO3 — CID 840350

IUPAC(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NC2CCCC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H19NO3/c16-13(15-10-3-1-2-4-10)11-8-5-6-9(7-8)12(11)14(17)18/h5-6,8-12H,1-4,7H2,(H,15,16)(H,17,18)/t8-,9+,11+,12+/m0/s1
InChIKeyGZOFISGEEDYDIM-LUTQBAROSA-N
MW249.31 g/mol
LogP1.57
Rot. Bonds3

About (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 840350) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID840350
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NC2CCCC2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H19NO3/c16-13(15-10-3-1-2-4-10)11-8-5-6-9(7-8)12(11)14(17)18/h5-6,8-12H,1-4,7H2,(H,15,16)(H,17,18)/t8-,9+,11+,12+/m0/s1
InChIKeyGZOFISGEEDYDIM-LUTQBAROSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 840350) is (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)NC2CCCC2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GZOFISGEEDYDIM-LUTQBAROSA-N. The full InChI is InChI=1S/C14H19NO3/c16-13(15-10-3-1-2-4-10)11-8-5-6-9(7-8)12(11)14(17)18/h5-6,8-12H,1-4,7H2,(H,15,16)(H,17,18)/t8-,9+,11+,12+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 840350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).