(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H21ClN2O4 — CID 98188982

IUPAC(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-12-2-9-17(11-18(12)26-21(27)13-5-7-16(24)8-6-13)25-22(28)19-14-3-4-15(10-14)20(19)23(29)30/h2-9,11,14-15,19-20H,10H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15-,19+,20-/m0/s1
InChIKeyCBMNGMDFCVOGLZ-QPAVJXABSA-N
MW424.88 g/mol
LogP4.36
Rot. Bonds5

About (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98188982) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98188982
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O4/c1-12-2-9-17(11-18(12)26-21(27)13-5-7-16(24)8-6-13)25-22(28)19-14-3-4-15(10-14)20(19)23(29)30/h2-9,11,14-15,19-20H,10H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15-,19+,20-/m0/s1
InChIKeyCBMNGMDFCVOGLZ-QPAVJXABSA-N
XLogP4.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.36
H-Bond Donors ≤ 53
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-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124804722
(1R,2S,3R,4R)-3-[(4-acetamido-3-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98219368
(1R,2S,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98188982) is (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CBMNGMDFCVOGLZ-QPAVJXABSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-12-2-9-17(11-18(12)26-21(27)13-5-7-16(24)8-6-13)25-22(28)19-14-3-4-15(10-14)20(19)23(29)30/h2-9,11,14-15,19-20H,10H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t14-,15-,19+,20-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 424.88 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98188982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).