ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

C22H32N2O3 — CID 94080920

IUPACethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCC[C@H]2c2cccc(C)c2)CCCCC1
InChIInChI=1S/C22H32N2O3/c1-3-27-20(25)16-22(12-5-4-6-13-22)23-21(26)24-14-8-11-19(24)18-10-7-9-17(2)15-18/h7,9-10,15,19H,3-6,8,11-14,16H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyYOZGUAIAXZXTMB-IBGZPJMESA-N
MW372.51 g/mol
LogP4.50
Rot. Bonds5

About ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (PubChem CID 94080920) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
PubChem CID94080920
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCC[C@H]2c2cccc(C)c2)CCCCC1
InChIInChI=1S/C22H32N2O3/c1-3-27-20(25)16-22(12-5-4-6-13-22)23-21(26)24-14-8-11-19(24)18-10-7-9-17(2)15-18/h7,9-10,15,19H,3-6,8,11-14,16H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyYOZGUAIAXZXTMB-IBGZPJMESA-N
XLogP4.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-[[(2R)-2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 93072962
ethyl 2-[1-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 94081052
ethyl 2-[1-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 93070371
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97007106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (CID 94080920) is ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CCC[C@H]2c2cccc(C)c2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is YOZGUAIAXZXTMB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-27-20(25)16-22(12-5-4-6-13-22)23-21(26)24-14-8-11-19(24)18-10-7-9-17(2)15-18/h7,9-10,15,19H,3-6,8,11-14,16H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 372.51 g/mol, XLogP of 4.50, 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-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 94080920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).