(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C18H20ClN3O2 — CID 97227060

IUPAC(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H](c1cccc(Cl)c1)c1ccccn1)N1CCC[C@@H]1CO
InChIInChI=1S/C18H20ClN3O2/c19-14-6-3-5-13(11-14)17(16-8-1-2-9-20-16)21-18(24)22-10-4-7-15(22)12-23/h1-3,5-6,8-9,11,15,17,23H,4,7,10,12H2,(H,21,24)/t15-,17+/m1/s1
InChIKeyYKNHEVAYYRSXMW-WBVHZDCISA-N
MW345.83 g/mol
LogP2.99
Rot. Bonds4

About (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 97227060) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID97227060
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H](c1cccc(Cl)c1)c1ccccn1)N1CCC[C@@H]1CO
InChIInChI=1S/C18H20ClN3O2/c19-14-6-3-5-13(11-14)17(16-8-1-2-9-20-16)21-18(24)22-10-4-7-15(22)12-23/h1-3,5-6,8-9,11,15,17,23H,4,7,10,12H2,(H,21,24)/t15-,17+/m1/s1
InChIKeyYKNHEVAYYRSXMW-WBVHZDCISA-N
XLogP2.99
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-N-[phenyl(pyridin-2-yl)methyl]piperidine-1-carboxamide
CID 110894997
(2R)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 96999494
1-[(3-chlorophenyl)-pyridin-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3468242
(2S)-2-(hydroxymethyl)-N-[(1R)-1-phenylpropyl]pyrrolidine-1-carboxamide
CID 14641518
N-(2,2-dimethyl-1-phenylpropyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427938
N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427995
1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122008448
4-amino-N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-3-methoxybutanamide
CID 120597413
(2R)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 100627057
[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 61408635
(2R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 99698023
N-[(R)-(3-chlorophenyl)-pyridin-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 97084688

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 97227060) is (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(N[C@@H](c1cccc(Cl)c1)c1ccccn1)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is YKNHEVAYYRSXMW-WBVHZDCISA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-14-6-3-5-13(11-14)17(16-8-1-2-9-20-16)21-18(24)22-10-4-7-15(22)12-23/h1-3,5-6,8-9,11,15,17,23H,4,7,10,12H2,(H,21,24)/t15-,17+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-chlorophenyl)-pyridin-2-ylmethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97227060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).