(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide

C18H28ClN3O — CID 45236019

IUPAC(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2Cl)CN1C(C)C
InChIInChI=1S/C18H28ClN3O/c1-12(2)21-18(23)17-9-15(11-22(17)13(3)4)20-10-14-7-5-6-8-16(14)19/h5-8,12-13,15,17,20H,9-11H2,1-4H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyQHSPBNKAIWUUBY-WBVHZDCISA-N
MW337.89 g/mol
LogP2.81
Rot. Bonds6

About (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 45236019) has the molecular formula C18H28ClN3O and a molecular weight of 337.89 g/mol. Its IUPAC name is (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
PubChem CID45236019
Molecular FormulaC18H28ClN3O
Molecular Weight337.89 g/mol
Exact Mass337.19
IUPAC Name(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2Cl)CN1C(C)C
InChIInChI=1S/C18H28ClN3O/c1-12(2)21-18(23)17-9-15(11-22(17)13(3)4)20-10-14-7-5-6-8-16(14)19/h5-8,12-13,15,17,20H,9-11H2,1-4H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyQHSPBNKAIWUUBY-WBVHZDCISA-N
XLogP2.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-(naphthalen-1-ylmethylamino)-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 28822745
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 28954775
(2S,4R)-4-[(3-methylphenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 29152058
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45251677
(2S,4R)-4-[(2-methyl-3-phenylprop-2-enyl)amino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 91940254
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
1-[(2-chlorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 4062433
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
2-N-[(2-chlorophenyl)methyl]-1-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131432
(2S,4S)-4-(naphthalen-1-ylmethylamino)-N-propan-2-yl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45218895
N-[(2-chlorophenyl)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108897666
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide (CID 45236019) is (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NCc2ccccc2Cl)CN1C(C)C.
What is the InChIKey of (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is QHSPBNKAIWUUBY-WBVHZDCISA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-12(2)21-18(23)17-9-15(11-22(17)13(3)4)20-10-14-7-5-6-8-16(14)19/h5-8,12-13,15,17,20H,9-11H2,1-4H3,(H,21,23)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 337.89 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45236019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).