(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H17FN2O2 — CID 111104556

IUPAC(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2CO)c(F)c1
InChIInChI=1S/C13H17FN2O2/c1-9-4-5-12(11(14)7-9)15-13(18)16-6-2-3-10(16)8-17/h4-5,7,10,17H,2-3,6,8H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyANPFPTWPVKOWRD-JTQLQIEISA-N
MW252.29 g/mol
LogP2.12
Rot. Bonds2

About (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111104556) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111104556
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2CO)c(F)c1
InChIInChI=1S/C13H17FN2O2/c1-9-4-5-12(11(14)7-9)15-13(18)16-6-2-3-10(16)8-17/h4-5,7,10,17H,2-3,6,8H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyANPFPTWPVKOWRD-JTQLQIEISA-N
XLogP2.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluoro-4-methylphenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071284
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
4-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190287
2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61372529
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
1-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383497
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
(2S)-N-(4-tert-butylsulfanyl-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116986
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428371
(2R)-N-(3-bromo-2,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 122146986
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111104556) is (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2CO)c(F)c1.
What is the InChIKey of (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is ANPFPTWPVKOWRD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9-4-5-12(11(14)7-9)15-13(18)16-6-2-3-10(16)8-17/h4-5,7,10,17H,2-3,6,8H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 252.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111104556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).