N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide

C18H24ClN3O2 — CID 146150244

IUPACN-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide
SMILESCN1C(=O)CCCC1C(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-21-11-10-14(17(21)12-6-8-13(19)9-7-12)20-18(24)15-4-3-5-16(23)22(15)2/h6-9,14-15,17H,3-5,10-11H2,1-2H3,(H,20,24)/t14-,15?,17+/m1/s1
InChIKeyDJYJVGCKJHKXOF-BZEOVNSFSA-N
MW349.86 g/mol
LogP2.21
Rot. Bonds3

About N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide

N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide (PubChem CID 146150244) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide
PubChem CID146150244
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide
SMILESCN1C(=O)CCCC1C(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClN3O2/c1-21-11-10-14(17(21)12-6-8-13(19)9-7-12)20-18(24)15-4-3-5-16(23)22(15)2/h6-9,14-15,17H,3-5,10-11H2,1-2H3,(H,20,24)/t14-,15?,17+/m1/s1
InChIKeyDJYJVGCKJHKXOF-BZEOVNSFSA-N
XLogP2.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide?
The IUPAC name of N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide (CID 146150244) is N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide is CN1C(=O)CCCC1C(=O)N[C@@H]1CCN(C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide?
The InChIKey is DJYJVGCKJHKXOF-BZEOVNSFSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-21-11-10-14(17(21)12-6-8-13(19)9-7-12)20-18(24)15-4-3-5-16(23)22(15)2/h6-9,14-15,17H,3-5,10-11H2,1-2H3,(H,20,24)/t14-,15?,17+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide?
N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 146150244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).