3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H15N2O3- — CID 3564825

IUPAC3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])C1C2C=CC(C2)C1C(=O)NCc1ccncc1
InChIInChI=1S/C15H16N2O3/c18-14(17-8-9-3-5-16-6-4-9)12-10-1-2-11(7-10)13(12)15(19)20/h1-6,10-13H,7-8H2,(H,17,18)(H,19,20)/p-1
InChIKeyVPQWDGNJPXQZTL-UHFFFAOYSA-M
MW271.30 g/mol
LogP-0.11
Rot. Bonds4

About 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3564825) has the molecular formula C15H15N2O3- and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3564825
Molecular FormulaC15H15N2O3-
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])C1C2C=CC(C2)C1C(=O)NCc1ccncc1
InChIInChI=1S/C15H16N2O3/c18-14(17-8-9-3-5-16-6-4-9)12-10-1-2-11(7-10)13(12)15(19)20/h1-6,10-13H,7-8H2,(H,17,18)(H,19,20)/p-1
InChIKeyVPQWDGNJPXQZTL-UHFFFAOYSA-M
XLogP-0.11
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-(2-pyridin-4-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936509
2-amino-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 82237334
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276
(1R,2S,3S,4S)-3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6593008
(1S,2S,3R,4R)-3-amino-N-benzylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 130757036
(1S,2S,3R,4R)-3-[[2-(carboxylatomethylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11896387
3-[(4-methyl-3-pyridinyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114954619
(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764183
(1R,2S,3R,4R)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555130
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 21177980
(1S,2R,3R,4R)-3-[(3,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50937804

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3564825) is 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])C1C2C=CC(C2)C1C(=O)NCc1ccncc1.
What is the InChIKey of 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VPQWDGNJPXQZTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N2O3/c18-14(17-8-9-3-5-16-6-4-9)12-10-1-2-11(7-10)13(12)15(19)20/h1-6,10-13H,7-8H2,(H,17,18)(H,19,20)/p-1.
What are the key properties of 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 271.30 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3564825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).