(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H19NO4 — CID 1391226

IUPAC(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(-c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)cc2)o1
InChIInChI=1S/C20H19NO4/c1-11-2-9-16(25-11)12-5-7-15(8-6-12)21-19(22)17-13-3-4-14(10-13)18(17)20(23)24/h2-9,13-14,17-18H,10H2,1H3,(H,21,22)(H,23,24)/t13-,14+,17-,18-/m0/s1
InChIKeyFKSLNBYCLBTOCK-DACLVMHWSA-N
MW337.38 g/mol
LogP3.72
Rot. Bonds4

About (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 1391226) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID1391226
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(-c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)cc2)o1
InChIInChI=1S/C20H19NO4/c1-11-2-9-16(25-11)12-5-7-15(8-6-12)21-19(22)17-13-3-4-14(10-13)18(17)20(23)24/h2-9,13-14,17-18H,10H2,1H3,(H,21,22)(H,23,24)/t13-,14+,17-,18-/m0/s1
InChIKeyFKSLNBYCLBTOCK-DACLVMHWSA-N
XLogP3.72
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11904422
(1S,2R,3R,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308969
(1S,2S,3S,4S)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23308967
(1R,2S,3R,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555344
(1R,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23306797
(1R,2R,3S,4R)-3-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387302
(1R,2S,3S,4S)-3-[[3-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11904425
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1R,2R,3R,4R)-3-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124896957
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
(1R,2S,3R,4R)-3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449072

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 1391226) is (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(-c2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@@H]4C=C[C@H]3C4)cc2)o1.
What is the InChIKey of (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FKSLNBYCLBTOCK-DACLVMHWSA-N. The full InChI is InChI=1S/C20H19NO4/c1-11-2-9-16(25-11)12-5-7-15(8-6-12)21-19(22)17-13-3-4-14(10-13)18(17)20(23)24/h2-9,13-14,17-18H,10H2,1H3,(H,21,22)(H,23,24)/t13-,14+,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[4-(5-methylfuran-2-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 1391226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).