(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H16Cl2N2O2 — CID 111116955

IUPAC(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1c(Cl)cc(NC(=O)N2CCC[C@H]2CO)cc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-8-11(14)5-9(6-12(8)15)16-13(19)17-4-2-3-10(17)7-18/h5-6,10,18H,2-4,7H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyLFBBESOZQCYRJS-JTQLQIEISA-N
MW303.19 g/mol
LogP3.29
Rot. Bonds2

About (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111116955) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111116955
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1c(Cl)cc(NC(=O)N2CCC[C@H]2CO)cc1Cl
InChIInChI=1S/C13H16Cl2N2O2/c1-8-11(14)5-9(6-12(8)15)16-13(19)17-4-2-3-10(17)7-18/h5-6,10,18H,2-4,7H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyLFBBESOZQCYRJS-JTQLQIEISA-N
XLogP3.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 72911500
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
2-(hydroxymethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 60582022
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111116955) is (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1c(Cl)cc(NC(=O)N2CCC[C@H]2CO)cc1Cl.
What is the InChIKey of (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is LFBBESOZQCYRJS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-8-11(14)5-9(6-12(8)15)16-13(19)17-4-2-3-10(17)7-18/h5-6,10,18H,2-4,7H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 303.19 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111116955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).