(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

C17H26ClN3O — CID 138004449

IUPAC(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
SMILESCCC(N)(CC)CNC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O/c1-3-17(19,4-2)11-21-16(22)15-10-20-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15,20H,3-4,9-11,19H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyCYDLFRSIYSIMKG-LSDHHAIUSA-N
MW323.87 g/mol
LogP2.28
Rot. Bonds6

About (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide (PubChem CID 138004449) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
PubChem CID138004449
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
SMILESCCC(N)(CC)CNC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3O/c1-3-17(19,4-2)11-21-16(22)15-10-20-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15,20H,3-4,9-11,19H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
InChIKeyCYDLFRSIYSIMKG-LSDHHAIUSA-N
XLogP2.28
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide (CID 138004449) is (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide is CCC(N)(CC)CNC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is CYDLFRSIYSIMKG-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-3-17(19,4-2)11-21-16(22)15-10-20-9-14(15)12-5-7-13(18)8-6-12/h5-8,14-15,20H,3-4,9-11,19H2,1-2H3,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 323.87 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 138004449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).