1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H26N2O4 — CID 95619416

IUPAC1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(N2C[C@@H](C(=O)NC3(C(=O)O)CCCCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-2-14-6-8-16(9-7-14)22-13-15(12-17(22)23)18(24)21-20(19(25)26)10-4-3-5-11-20/h6-9,15H,2-5,10-13H2,1H3,(H,21,24)(H,25,26)/t15-/m0/s1
InChIKeyFQHQAXWBRRUYAJ-HNNXBMFYSA-N
MW358.44 g/mol
LogP2.51
Rot. Bonds5

About 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 95619416) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID95619416
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(N2C[C@@H](C(=O)NC3(C(=O)O)CCCCC3)CC2=O)cc1
InChIInChI=1S/C20H26N2O4/c1-2-14-6-8-16(9-7-14)22-13-15(12-17(22)23)18(24)21-20(19(25)26)10-4-3-5-11-20/h6-9,15H,2-5,10-13H2,1H3,(H,21,24)(H,25,26)/t15-/m0/s1
InChIKeyFQHQAXWBRRUYAJ-HNNXBMFYSA-N
XLogP2.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-oxo-1-(4-propylphenyl)pyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 120688398
1-[[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 95578629
N-[1-(aminomethyl)cyclopentyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119566358
N-[1-(ethylcarbamoyl)cyclohexyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55768084
N-cyclohexyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2850553
N-cycloheptyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081982
1-(4-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 3116947
(3R)-N-cyclopentyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9213773
(3S)-N-(3-ethylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7935157
1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 97185380
N-butan-2-yl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2926634
(3S)-N-(2-acetamidoethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30595737

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 95619416) is 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCc1ccc(N2C[C@@H](C(=O)NC3(C(=O)O)CCCCC3)CC2=O)cc1.
What is the InChIKey of 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FQHQAXWBRRUYAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-2-14-6-8-16(9-7-14)22-13-15(12-17(22)23)18(24)21-20(19(25)26)10-4-3-5-11-20/h6-9,15H,2-5,10-13H2,1H3,(H,21,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 95619416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).