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

C13H19NO4 — CID 46199127

IUPAC(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](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/t10-,11-,12-,13-/m1/s1
InChIKeyLDNWNCCWHLPTME-FDYHWXHSSA-N
MW253.30 g/mol
LogP-1.05
Rot. Bonds4

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

(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 46199127) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID46199127
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](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/t10-,11-,12-,13-/m1/s1
InChIKeyLDNWNCCWHLPTME-FDYHWXHSSA-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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol (CID 46199127) is (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1.
What is the InChIKey of (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is LDNWNCCWHLPTME-FDYHWXHSSA-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/t10-,11-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol?
(2R,3R,4R,5R)-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 (2R,3R,4R,5R)-1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 46199127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).