1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

C13H19NO4 — CID 67340937

IUPAC1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCC1C(O)C(O)C(CO)N1Cc1ccccc1
InChIInChI=1S/C13H19NO4/c15-7-10-12(17)13(18)11(8-16)14(10)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2
InChIKeyLDNWNCCWHLPTME-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.05
Rot. Bonds4

About 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 67340937) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID67340937
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCC1C(O)C(O)C(CO)N1Cc1ccccc1
InChIInChI=1S/C13H19NO4/c15-7-10-12(17)13(18)11(8-16)14(10)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2
InChIKeyLDNWNCCWHLPTME-UHFFFAOYSA-N
XLogP-1.05
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
CID 11435445
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
N-[[(2R,3S,4R,5R)-1-benzyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 118404468
1-[4-[[(2S,3S,4R,5R)-2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-2-one
CID 155997985
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-(quinolin-6-ylmethyl)pyrrolidine-3,4-diol
CID 155997541
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
(2S,3S,4R)-1-benzyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
CID 51050399
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
CID 155997546
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 90059668
[(2S,6R)-1-benzyl-6-(hydroxymethyl)piperazin-2-yl]methanol
CID 163511125

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol (CID 67340937) is 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol is OCC1C(O)C(O)C(CO)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is LDNWNCCWHLPTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-7-10-12(17)13(18)11(8-16)14(10)6-9-4-2-1-3-5-9/h1-5,10-13,15-18H,6-8H2.
What are the key properties of 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 253.30 g/mol, XLogP of -1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 67340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).