(2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol

C13H27NO3 — CID 52939607

IUPAC(2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCC
InChIInChI=1S/C13H27NO3/c1-3-5-7-10-12(16)13(17)11(9-15)14(10)8-6-4-2/h10-13,15-17H,3-9H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyLSHRFJUJUFOCMZ-CYDGBPFRSA-N
MW245.36 g/mol
LogP0.74
Rot. Bonds7

About (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 52939607) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID52939607
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESCCCC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCC
InChIInChI=1S/C13H27NO3/c1-3-5-7-10-12(16)13(17)11(9-15)14(10)8-6-4-2/h10-13,15-17H,3-9H2,1-2H3/t10-,11-,12-,13-/m0/s1
InChIKeyLSHRFJUJUFOCMZ-CYDGBPFRSA-N
XLogP0.74
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 52939607) is (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol is CCCC[C@H]1[C@H](O)[C@@H](O)[C@H](CO)N1CCCC.
What is the InChIKey of (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is LSHRFJUJUFOCMZ-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H27NO3/c1-3-5-7-10-12(16)13(17)11(9-15)14(10)8-6-4-2/h10-13,15-17H,3-9H2,1-2H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 245.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-1,2-dibutyl-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 52939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).