N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide

C16H24N2O3 — CID 67405820

IUPACN-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
SMILESCCCCN1C[C@H](O)[C@H](O)[C@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-9-18-11-14(19)15(20)13(18)10-17-16(21)12-7-5-4-6-8-12/h4-8,13-15,19-20H,2-3,9-11H2,1H3,(H,17,21)/t13-,14+,15-/m1/s1
InChIKeyUWZKHSVEZOAFQH-QLFBSQMISA-N
MW292.38 g/mol
LogP0.62
Rot. Bonds6

About N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide

N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide (PubChem CID 67405820) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
PubChem CID67405820
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
SMILESCCCCN1C[C@H](O)[C@H](O)[C@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C16H24N2O3/c1-2-3-9-18-11-14(19)15(20)13(18)10-17-16(21)12-7-5-4-6-8-12/h4-8,13-15,19-20H,2-3,9-11H2,1H3,(H,17,21)/t13-,14+,15-/m1/s1
InChIKeyUWZKHSVEZOAFQH-QLFBSQMISA-N
XLogP0.62
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S,3R,4S)-3,4-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]methyl]benzamide
CID 45255047
N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide
CID 77285633
1-butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidine-3,4-diol
CID 139292716
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
CID 11266759
N-ethylbenzamide
CID 160772566
N-hept-2-ynylbenzamide
CID 102291976
N-ethylbenzamide;hydrochloride
CID 57444995
1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 175678790
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide (CID 67405820) is N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide is CCCCN1C[C@H](O)[C@H](O)[C@H]1CNC(=O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide?
The InChIKey is UWZKHSVEZOAFQH-QLFBSQMISA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-9-18-11-14(19)15(20)13(18)10-17-16(21)12-7-5-4-6-8-12/h4-8,13-15,19-20H,2-3,9-11H2,1H3,(H,17,21)/t13-,14+,15-/m1/s1.
What are the key properties of N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide?
N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide has a molecular weight of 292.38 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 67405820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).