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

C20H22N2O4 — CID 124804722

IUPAC(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C20H22N2O4/c1-10-2-3-13(18(23)21-14-6-7-14)9-15(10)22-19(24)16-11-4-5-12(8-11)17(16)20(25)26/h2-5,9,11-12,14,16-17H,6-8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,16+,17+/m0/s1
InChIKeyDUBHHRJYBIIVSP-IYVPYFHTSA-N
MW354.41 g/mol
LogP2.35
Rot. Bonds5

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

(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124804722) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124804722
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(C(=O)NC2CC2)cc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C20H22N2O4/c1-10-2-3-13(18(23)21-14-6-7-14)9-15(10)22-19(24)16-11-4-5-12(8-11)17(16)20(25)26/h2-5,9,11-12,14,16-17H,6-8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,16+,17+/m0/s1
InChIKeyDUBHHRJYBIIVSP-IYVPYFHTSA-N
XLogP2.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.35
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,3R,4R)-3-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98449078
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
2-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974842
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3R,4R)-3-[[3-[(4-chlorobenzoyl)amino]-4-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98188982
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129425746
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(1R,2S,3R,4R)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336486
cis-(1R,2S)-2-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-N,1-N-dimethylcyclopropane-1,2-dicarboxamide
CID 138003102
(1R,2R,3R,4R)-3-[[4-[[(2S)-butan-2-yl]carbamoyl]-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124806779

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124804722) is (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(C(=O)NC2CC2)cc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DUBHHRJYBIIVSP-IYVPYFHTSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-10-2-3-13(18(23)21-14-6-7-14)9-15(10)22-19(24)16-11-4-5-12(8-11)17(16)20(25)26/h2-5,9,11-12,14,16-17H,6-8H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t11-,12-,16+,17+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124804722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).