3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H18N2O3 — CID 43529021

IUPAC3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccn1
InChIInChI=1S/C16H18N2O3/c1-9(12-4-2-3-7-17-12)18-15(19)13-10-5-6-11(8-10)14(13)16(20)21/h2-7,9-11,13-14H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXOTKKUCTSYMKPV-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.78
Rot. Bonds4

About 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43529021) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43529021
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccn1
InChIInChI=1S/C16H18N2O3/c1-9(12-4-2-3-7-17-12)18-15(19)13-10-5-6-11(8-10)14(13)16(20)21/h2-7,9-11,13-14H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXOTKKUCTSYMKPV-UHFFFAOYSA-N
XLogP1.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.78
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

(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
2-(1-pyridin-2-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918518
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(1R,2S,3S,4R)-3-[[(1R)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98310901
3-[[(1S)-1-thiophen-2-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81392981
3-amino-N-(1-pyridin-2-ylethyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119830321
2,2-dimethyl-3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81399588

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43529021) is 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccccn1.
What is the InChIKey of 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XOTKKUCTSYMKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9(12-4-2-3-7-17-12)18-15(19)13-10-5-6-11(8-10)14(13)16(20)21/h2-7,9-11,13-14H,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43529021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).