(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H26NO5- — CID 11864160

IUPAC(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C22H27NO5/c1-2-3-4-5-12-28-22(27)14-8-10-17(11-9-14)23-20(24)18-15-6-7-16(13-15)19(18)21(25)26/h6-11,15-16,18-19H,2-5,12-13H2,1H3,(H,23,24)(H,25,26)/p-1/t15-,16+,18+,19+/m1/s1
InChIKeyWCUKQXBTWNWPSN-NEPXVJNWSA-M
MW384.45 g/mol
LogP2.55
Rot. Bonds9

About (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11864160) has the molecular formula C22H26NO5- and a molecular weight of 384.45 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11864160
Molecular FormulaC22H26NO5-
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C22H27NO5/c1-2-3-4-5-12-28-22(27)14-8-10-17(11-9-14)23-20(24)18-15-6-7-16(13-15)19(18)21(25)26/h6-11,15-16,18-19H,2-5,12-13H2,1H3,(H,23,24)(H,25,26)/p-1/t15-,16+,18+,19+/m1/s1
InChIKeyWCUKQXBTWNWPSN-NEPXVJNWSA-M
XLogP2.55
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate 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-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11894830
(1S,2S,3S,4S)-3-[(4-propoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 19181230
(1R,2S,3S,4S)-3-[(4-ethoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6779364
(1R,2S,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11875536
(1R,2S,3R,4R)-3-[(4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18390342
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
(1S,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2166723
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
(1S,2S,3S,4R)-3-(hexylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2053692
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11864160) is (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WCUKQXBTWNWPSN-NEPXVJNWSA-M. The full InChI is InChI=1S/C22H27NO5/c1-2-3-4-5-12-28-22(27)14-8-10-17(11-9-14)23-20(24)18-15-6-7-16(13-15)19(18)21(25)26/h6-11,15-16,18-19H,2-5,12-13H2,1H3,(H,23,24)(H,25,26)/p-1/t15-,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-[(4-hexoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11864160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).