3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide

C13H17FN2O2 — CID 66261343

IUPAC3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCC[C@H]2CO)c(F)c1
InChIInChI=1S/C13H17FN2O2/c14-12-6-9(13(15)18)3-4-10(12)7-16-5-1-2-11(16)8-17/h3-4,6,11,17H,1-2,5,7-8H2,(H2,15,18)/t11-/m0/s1
InChIKeyBHDWDOSRCPVEGA-NSHDSACASA-N
MW252.29 g/mol
LogP0.88
Rot. Bonds4

About 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide

3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide (PubChem CID 66261343) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
PubChem CID66261343
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCC[C@H]2CO)c(F)c1
InChIInChI=1S/C13H17FN2O2/c14-12-6-9(13(15)18)3-4-10(12)7-16-5-1-2-11(16)8-17/h3-4,6,11,17H,1-2,5,7-8H2,(H2,15,18)/t11-/m0/s1
InChIKeyBHDWDOSRCPVEGA-NSHDSACASA-N
XLogP0.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
CID 113284506
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 60584720
1-[(4-carbamoyl-2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43441046
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzamide
CID 62274944
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
[1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepan-2-yl]methanol
CID 116634283
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
3-fluoro-4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 62468640
1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62036321
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
3-bromo-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 102767097
3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide
CID 104689056

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide (CID 66261343) is 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCC[C@H]2CO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is BHDWDOSRCPVEGA-NSHDSACASA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-12-6-9(13(15)18)3-4-10(12)7-16-5-1-2-11(16)8-17/h3-4,6,11,17H,1-2,5,7-8H2,(H2,15,18)/t11-/m0/s1.
What are the key properties of 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide?
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 252.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 66261343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).