(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

C20H30ClN3O — CID 118736074

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C20H30ClN3O/c21-17-9-4-6-15(12-17)13-23-20(25)19-10-5-11-24(19)14-18(22)16-7-2-1-3-8-16/h4,6,9,12,16,18-19H,1-3,5,7-8,10-11,13-14,22H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyXKQAUGAENIWUAY-OALUTQOASA-N
MW363.93 g/mol
LogP3.33
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 118736074) has the molecular formula C20H30ClN3O and a molecular weight of 363.93 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID118736074
Molecular FormulaC20H30ClN3O
Molecular Weight363.93 g/mol
Exact Mass363.21
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C20H30ClN3O/c21-17-9-4-6-15(12-17)13-23-20(25)19-10-5-11-24(19)14-18(22)16-7-2-1-3-8-16/h4,6,9,12,16,18-19H,1-3,5,7-8,10-11,13-14,22H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyXKQAUGAENIWUAY-OALUTQOASA-N
XLogP3.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 118736287
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
1-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]-N-methylpiperidine-2-carboxamide
CID 91833046
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
(2S)-1-(3-amino-2-hydroxy-4-phenylbutyl)-N-benzylpyrrolidine-2-carboxamide
CID 70047046
(2S)-N-[(3-chlorophenyl)methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 95595336
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
3-amino-N-[(3-chlorophenyl)methyl]-4-cyclohexyl-2-hydroxybutanamide;hydrochloride
CID 21199079
2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43917657
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43917396

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 118736074) is (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is N[C@@H](CN1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XKQAUGAENIWUAY-OALUTQOASA-N. The full InChI is InChI=1S/C20H30ClN3O/c21-17-9-4-6-15(12-17)13-23-20(25)19-10-5-11-24(19)14-18(22)16-7-2-1-3-8-16/h4,6,9,12,16,18-19H,1-3,5,7-8,10-11,13-14,22H2,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 363.93 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylethyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118736074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).