ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

C21H29ClN2O3 — CID 94081052

IUPACethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCC[C@H]2c2ccccc2Cl)CCCCC1
InChIInChI=1S/C21H29ClN2O3/c1-2-27-19(25)15-21(12-6-3-7-13-21)23-20(26)24-14-8-11-18(24)16-9-4-5-10-17(16)22/h4-5,9-10,18H,2-3,6-8,11-15H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyWJQBGSUKFUVCJW-SFHVURJKSA-N
MW392.93 g/mol
LogP4.84
Rot. Bonds5

About ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (PubChem CID 94081052) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
PubChem CID94081052
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Nameethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCC[C@H]2c2ccccc2Cl)CCCCC1
InChIInChI=1S/C21H29ClN2O3/c1-2-27-19(25)15-21(12-6-3-7-13-21)23-20(26)24-14-8-11-18(24)16-9-4-5-10-17(16)22/h4-5,9-10,18H,2-3,6-8,11-15H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyWJQBGSUKFUVCJW-SFHVURJKSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
ethyl 2-[1-[[(2R)-2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 93072962
ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 94080920
ethyl 2-[1-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 93070371
methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50945778
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270
2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47330063
(2S)-2-(2-chlorophenyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 51694860
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (CID 94081052) is ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CCC[C@H]2c2ccccc2Cl)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is WJQBGSUKFUVCJW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-2-27-19(25)15-21(12-6-3-7-13-21)23-20(26)24-14-8-11-18(24)16-9-4-5-10-17(16)22/h4-5,9-10,18H,2-3,6-8,11-15H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 392.93 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 94081052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).