(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

C12H17NO3 — CID 44606291

IUPAC(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C12H17NO3/c14-8-10-12(16)11(15)7-13(10)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2/t10-,11-,12+/m0/s1
InChIKeySBDAWMSBMQBJRA-SDDRHHMPSA-N
MW223.27 g/mol
LogP-0.42
Rot. Bonds3

About (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 44606291) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID44606291
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C12H17NO3/c14-8-10-12(16)11(15)7-13(10)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2/t10-,11-,12+/m0/s1
InChIKeySBDAWMSBMQBJRA-SDDRHHMPSA-N
XLogP-0.42
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S,5S)-2-(Hydroxymethyl)-5-phenylpyrrolidine-3,4-diol
CID 9837195
(R)-(+)-1-Benzyl-3-pyrrolidinol
CID 643472
N-Benzyl-D-glucamine dithiocarbamate
CID 105107
(3S,4S)-(+)-1-Benzyl-3,4-pyrrolidindiol
CID 2734057
(3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol
CID 7021491
N-benzyl-3-pyrrolidinol
CID 69889
rac-(3R,4S)-1-benzylpyrrolidine-3,4-diol
CID 536645
[(2S)-1-benzylpyrrolidin-2-yl]methanol
CID 719760
(S)-(-)-1-Benzyl-3-pyrrolidinol
CID 2733875
(3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol
CID 11579361
(2R,3R,4S)-2-(hydroxymethyl)-1-(naphthalen-2-ylmethyl)pyrrolidine-3,4-diol
CID 22852322
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2-phenylethyl)piperidine-3,4-diol
CID 15945971

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 44606291) is (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1.
What is the InChIKey of (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is SBDAWMSBMQBJRA-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H17NO3/c14-8-10-12(16)11(15)7-13(10)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2/t10-,11-,12+/m0/s1.
What are the key properties of (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 223.27 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-benzyl-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 44606291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).