(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C16H18N2O3 — CID 98211060

IUPAC(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2cccnc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C16H18N2O3/c19-15(18-9-10-2-1-7-17-8-10)13-11-3-5-12(6-4-11)14(13)16(20)21/h1-3,5,7-8,11-14H,4,6,9H2,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyOHUIMECECYWTRW-XUXIUFHCSA-N
MW286.33 g/mol
LogP1.61
Rot. Bonds4

About (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98211060) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98211060
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2cccnc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C16H18N2O3/c19-15(18-9-10-2-1-7-17-8-10)13-11-3-5-12(6-4-11)14(13)16(20)21/h1-3,5,7-8,11-14H,4,6,9H2,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1
InChIKeyOHUIMECECYWTRW-XUXIUFHCSA-N
XLogP1.61
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 ≤ 51.61
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,2R,3R,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124715252
(2S,3S)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636476
(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100824003
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792
3-[[4-ethyl-5-methyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377468

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98211060) is (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCc2cccnc2)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is OHUIMECECYWTRW-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-15(18-9-10-2-1-7-17-8-10)13-11-3-5-12(6-4-11)14(13)16(20)21/h1-3,5,7-8,11-14H,4,6,9H2,(H,18,19)(H,20,21)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98211060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).