[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol

C20H26N2O2 — CID 166873149

IUPAC[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1C[C@@H](CN(O)Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c23-16-20-11-19(13-21(20)12-17-7-3-1-4-8-17)15-22(24)14-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20+/m1/s1
InChIKeyIMDAMTVZDFVMPU-UXHICEINSA-N
MW326.44 g/mol
LogP2.76
Rot. Bonds7

About [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol

[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol (PubChem CID 166873149) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol
PubChem CID166873149
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1C[C@@H](CN(O)Cc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c23-16-20-11-19(13-21(20)12-17-7-3-1-4-8-17)15-22(24)14-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20+/m1/s1
InChIKeyIMDAMTVZDFVMPU-UXHICEINSA-N
XLogP2.76
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]methyl]-N-benzylhydroxylamine
CID 166873384
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
(1,4-dibenzylpiperazin-2-yl)methanol
CID 10827800
[(2S)-1-benzyl-5-methylpiperazin-2-yl]methanol
CID 178163540
(4-benzyl-6-methylmorpholin-3-yl)methanol
CID 131123485
(1-benzyl-6-methylpiperidin-3-yl)methanol
CID 22106848
cyclohexane;N,N-dibenzylhydroxylamine
CID 19709160
(2R)-2-[(2S)-1-benzylaziridin-2-yl]-2-(dibenzylamino)ethanol
CID 11394671
4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70895994
[(2R)-1-benzyl-4-methylidenepiperidin-2-yl]methanol
CID 66735635
[(2R,5R)-4-benzyl-5-ethylmorpholin-2-yl]methanol
CID 146573821
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol (CID 166873149) is [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1C[C@@H](CN(O)Cc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is IMDAMTVZDFVMPU-UXHICEINSA-N. The full InChI is InChI=1S/C20H26N2O2/c23-16-20-11-19(13-21(20)12-17-7-3-1-4-8-17)15-22(24)14-18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/t19-,20+/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol?
[(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 326.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-benzyl-4-[[benzyl(hydroxy)amino]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 166873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).