(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H20N2O3 — CID 100824003

IUPAC(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)NCc1cccnc1)[C@@H]2C(=O)O
InChIInChI=1S/C18H20N2O3/c1-10(2)14-12-5-6-13(14)16(18(22)23)15(12)17(21)20-9-11-4-3-7-19-8-11/h3-8,12-13,15-16H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13-,15-,16-/m1/s1
InChIKeyWYAPBKMAHCVPIV-RRCSTGOVSA-N
MW312.37 g/mol
LogP2.17
Rot. Bonds4

About (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100824003) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100824003
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)NCc1cccnc1)[C@@H]2C(=O)O
InChIInChI=1S/C18H20N2O3/c1-10(2)14-12-5-6-13(14)16(18(22)23)15(12)17(21)20-9-11-4-3-7-19-8-11/h3-8,12-13,15-16H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13-,15-,16-/m1/s1
InChIKeyWYAPBKMAHCVPIV-RRCSTGOVSA-N
XLogP2.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.17
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,3S,4R)-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211060
(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,3S,4R)-3-formyl-7-propan-2-ylidene-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 118516318
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N'-(2-hydroxypropyl)-N-(pyridin-3-ylmethyl)oxamide
CID 44998654
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
2-N-[2-(dimethylamino)ethyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133655

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100824003) is (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)NCc1cccnc1)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WYAPBKMAHCVPIV-RRCSTGOVSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10(2)14-12-5-6-13(14)16(18(22)23)15(12)17(21)20-9-11-4-3-7-19-8-11/h3-8,12-13,15-16H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13-,15-,16-/m1/s1.
What are the key properties of (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-7-propan-2-ylidene-3-(pyridin-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100824003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).