(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

C14H18F2N2O2 — CID 110203697

IUPAC(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO
InChIInChI=1S/C14H18F2N2O2/c1-17-14(20)12-7-18(6-10(12)8-19)5-9-2-3-11(15)4-13(9)16/h2-4,10,12,19H,5-8H2,1H3,(H,17,20)/t10-,12+/m0/s1
InChIKeyKJPXYBCQECXUAB-CMPLNLGQSA-N
MW284.31 g/mol
LogP0.75
Rot. Bonds4

About (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203697) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203697
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO
InChIInChI=1S/C14H18F2N2O2/c1-17-14(20)12-7-18(6-10(12)8-19)5-9-2-3-11(15)4-13(9)16/h2-4,10,12,19H,5-8H2,1H3,(H,17,20)/t10-,12+/m0/s1
InChIKeyKJPXYBCQECXUAB-CMPLNLGQSA-N
XLogP0.75
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorobenzyl)-4-hydroxybutanamide
CID 2811149
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
CID 110203690
N-(4-fluorobenzyl)-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3240092
1-[(4-Chloro-2-fluorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
CID 110203650
(S)-1-[(p-fluorophenyl)methyl]-4-(hydroxymethyl)-2-pyrrolidinone
CID 42259422
(3R,4S)-1-benzyl-4-[2-(dimethylamino)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 46201145
(3R,4S)-1-benzyl-4-(butylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 46201146
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
1-[(4-Fluorophenyl)methyl]-5-oxo-N-(prop-2-EN-1-YL)pyrrolidine-3-carboxamide
CID 46705215
1-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46705251
1-[(2-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705252

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203697) is (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is KJPXYBCQECXUAB-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-17-14(20)12-7-18(6-10(12)8-19)5-9-2-3-11(15)4-13(9)16/h2-4,10,12,19H,5-8H2,1H3,(H,17,20)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 284.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).