(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate

C18H19ClNO3- — CID 18557569

IUPAC(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)NCCc2cccc(Cl)c2)[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C18H20ClNO3/c19-14-3-1-2-11(10-14)8-9-20-17(21)15-12-4-6-13(7-5-12)16(15)18(22)23/h1-4,6,10,12-13,15-16H,5,7-9H2,(H,20,21)(H,22,23)/p-1/t12-,13-,15+,16+/m1/s1
InChIKeyJLDWZGLMMQQRNA-VDERGJSUSA-M
MW332.81 g/mol
LogP1.58
Rot. Bonds5

About (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate

(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 18557569) has the molecular formula C18H19ClNO3- and a molecular weight of 332.81 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID18557569
Molecular FormulaC18H19ClNO3-
Molecular Weight332.81 g/mol
Exact Mass332.11
IUPAC Name(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@@H](C(=O)NCCc2cccc(Cl)c2)[C@@H]2C=C[C@@H]1CC2
InChIInChI=1S/C18H20ClNO3/c19-14-3-1-2-11(10-14)8-9-20-17(21)15-12-4-6-13(7-5-12)16(15)18(22)23/h1-4,6,10,12-13,15-16H,5,7-9H2,(H,20,21)(H,22,23)/p-1/t12-,13-,15+,16+/m1/s1
InChIKeyJLDWZGLMMQQRNA-VDERGJSUSA-M
XLogP1.58
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
(1R,2S,3S,4S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11922253
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 11902643
4-amino-N-[2-(3-chlorophenyl)ethyl]oxolane-3-carboxamide
CID 66237478
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996
N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55228820
(3S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 98538449
N-[2-(3-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 61276083
2-N-[2-(3-chlorophenyl)ethyl]-1-N-cycloheptylcyclopropane-1,2-dicarboxamide
CID 109139702
2-N-[2-(3-chlorophenyl)ethyl]-1-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139892
N-[2-(3-chlorophenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423733

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 18557569) is (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate is O=C([O-])[C@@H]1[C@@H](C(=O)NCCc2cccc(Cl)c2)[C@@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is JLDWZGLMMQQRNA-VDERGJSUSA-M. The full InChI is InChI=1S/C18H20ClNO3/c19-14-3-1-2-11(10-14)8-9-20-17(21)15-12-4-6-13(7-5-12)16(15)18(22)23/h1-4,6,10,12-13,15-16H,5,7-9H2,(H,20,21)(H,22,23)/p-1/t12-,13-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate?
(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 18557569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).