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

C15H16N2O3 — CID 51017090

IUPAC(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCc1ccccn1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H16N2O3/c18-14(17-8-11-3-1-2-6-16-11)12-9-4-5-10(7-9)13(12)15(19)20/h1-6,9-10,12-13H,7-8H2,(H,17,18)(H,19,20)/t9-,10+,12-,13+/m0/s1
InChIKeyXQNAZWMFMIRORX-JULQROHOSA-N
MW272.30 g/mol
LogP1.22
Rot. Bonds4

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

(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51017090) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51017090
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NCc1ccccn1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H16N2O3/c18-14(17-8-11-3-1-2-6-16-11)12-9-4-5-10(7-9)13(12)15(19)20/h1-6,9-10,12-13H,7-8H2,(H,17,18)(H,19,20)/t9-,10+,12-,13+/m0/s1
InChIKeyXQNAZWMFMIRORX-JULQROHOSA-N
XLogP1.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
(1S,2S,3S,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 23231975
(1R,2S,3R,4S)-3-N-(2,6-dimethylphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11878663
3-(pyrazin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 110483986
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11871097
(1R,2S,3S,4R)-3-(quinolin-8-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99773602
(1R,2S,3S,4R)-3-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 98086819
(1R,2S,3R,4R)-3-[(2-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292046
(1S,2S,3S,4S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389245
(1S,2R,3S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6945334
(1S,4R)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90472088

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51017090) is (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NCc1ccccn1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XQNAZWMFMIRORX-JULQROHOSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-14(17-8-11-3-1-2-6-16-11)12-9-4-5-10(7-9)13(12)15(19)20/h1-6,9-10,12-13H,7-8H2,(H,17,18)(H,19,20)/t9-,10+,12-,13+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51017090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).