(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C20H24ClNO3 — CID 11902643

IUPAC(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H24ClNO3/c1-11(2)16-14-6-7-15(16)18(20(24)25)17(14)19(23)22-9-8-12-4-3-5-13(21)10-12/h3-5,10,14-15,17-18H,6-9H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+,17-,18+/m1/s1
InChIKeyRETBMQRJDXWTDX-ATLSCFEFSA-N
MW361.87 g/mol
LogP3.69
Rot. Bonds5

About (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11902643) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11902643
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C20H24ClNO3/c1-11(2)16-14-6-7-15(16)18(20(24)25)17(14)19(23)22-9-8-12-4-3-5-13(21)10-12/h3-5,10,14-15,17-18H,6-9H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+,17-,18+/m1/s1
InChIKeyRETBMQRJDXWTDX-ATLSCFEFSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
(1S,2S,3S,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 18557569
(1S,2S,3S,4S)-3-(3,3-diphenylpropylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 7494707
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996
N-[2-(3-chlorophenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423733
N-[2-(3-chlorophenyl)ethyl]-2-cyclopropylpropanamide
CID 110416576
N-[2-(3-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 61276083
(3S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 98538449
N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55228820
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 11902643) is (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RETBMQRJDXWTDX-ATLSCFEFSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-11(2)16-14-6-7-15(16)18(20(24)25)17(14)19(23)22-9-8-12-4-3-5-13(21)10-12/h3-5,10,14-15,17-18H,6-9H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 361.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[2-(3-chlorophenyl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11902643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).