N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide

C19H21FN2O3 — CID 99822735

IUPACN-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide
SMILESO=C(NC[C@H]1C[C@H](O)CN1Cc1ccccc1)c1c(O)cccc1F
InChIInChI=1S/C19H21FN2O3/c20-16-7-4-8-17(24)18(16)19(25)21-10-14-9-15(23)12-22(14)11-13-5-2-1-3-6-13/h1-8,14-15,23-24H,9-12H2,(H,21,25)/t14-,15+/m1/s1
InChIKeyPBTCLVFDDHXXNO-CABCVRRESA-N
MW344.39 g/mol
LogP1.90
Rot. Bonds5

About N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide

N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide (PubChem CID 99822735) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide.

Molecular Properties

Compound NameN-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide
PubChem CID99822735
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC NameN-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide
SMILESO=C(NC[C@H]1C[C@H](O)CN1Cc1ccccc1)c1c(O)cccc1F
InChIInChI=1S/C19H21FN2O3/c20-16-7-4-8-17(24)18(16)19(25)21-10-14-9-15(23)12-22(14)11-13-5-2-1-3-6-13/h1-8,14-15,23-24H,9-12H2,(H,21,25)/t14-,15+/m1/s1
InChIKeyPBTCLVFDDHXXNO-CABCVRRESA-N
XLogP1.90
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-hydroxy-4-methylbenzamide
CID 97069938
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 110028208
2-fluoro-6-hydroxy-N-[(3-hydroxycyclobutyl)methyl]benzamide
CID 107015730
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 167925784
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917543
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-2-(cyclopropylamino)acetamide;hydrochloride
CID 110012487
(3R,5S)-1-benzyl-5-[[(4-methylcyclohexyl)amino]methyl]pyrrolidin-3-ol
CID 97078882
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-1-methylcyclopropane-1-sulfonamide
CID 128574882
2-fluoro-6-hydroxy-N-[(2-methylcyclohexyl)methyl]benzamide
CID 107015192
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
N-(2-chloroethyl)-2-fluoro-6-hydroxybenzamide
CID 107016788
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
CID 155959673

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide?
The IUPAC name of N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide (CID 99822735) is N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide.
What is the SMILES notation for N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide?
The canonical SMILES for N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide is O=C(NC[C@H]1C[C@H](O)CN1Cc1ccccc1)c1c(O)cccc1F.
What is the InChIKey of N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide?
The InChIKey is PBTCLVFDDHXXNO-CABCVRRESA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-16-7-4-8-17(24)18(16)19(25)21-10-14-9-15(23)12-22(14)11-13-5-2-1-3-6-13/h1-8,14-15,23-24H,9-12H2,(H,21,25)/t14-,15+/m1/s1.
What are the key properties of N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide?
N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide has a molecular weight of 344.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide is sourced from PubChem (CID 99822735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).