ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C22H32N2O3 — CID 94080915

IUPACethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCC[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C22H32N2O3/c1-3-27-21(25)18-11-9-17(10-12-18)15-23-22(26)24-13-5-8-20(24)19-7-4-6-16(2)14-19/h4,6-7,14,17-18,20H,3,5,8-13,15H2,1-2H3,(H,23,26)/t17?,18?,20-/m1/s1
InChIKeyNWBLYXKPBFKBDA-AFMYVXGZSA-N
MW372.51 g/mol
LogP4.21
Rot. Bonds5

About ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 94080915) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID94080915
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCC[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C22H32N2O3/c1-3-27-21(25)18-11-9-17(10-12-18)15-23-22(26)24-13-5-8-20(24)19-7-4-6-16(2)14-19/h4,6-7,14,17-18,20H,3,5,8-13,15H2,1-2H3,(H,23,26)/t17?,18?,20-/m1/s1
InChIKeyNWBLYXKPBFKBDA-AFMYVXGZSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
ethyl 4-[[(2-thiophen-2-ylazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 22586941
ethyl 4-[[[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 93070365
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
N-[(5-carbamoylfuran-2-yl)methyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 139007297
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 94080920
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 94080915) is ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2CCC[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is NWBLYXKPBFKBDA-AFMYVXGZSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-3-27-21(25)18-11-9-17(10-12-18)15-23-22(26)24-13-5-8-20(24)19-7-4-6-16(2)14-19/h4,6-7,14,17-18,20H,3,5,8-13,15H2,1-2H3,(H,23,26)/t17?,18?,20-/m1/s1.
What are the key properties of ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 94080915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).