(2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol

C13H27NO2 — CID 71453640

IUPAC(2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCCCC[C@@H]1[C@@H](O)[C@H](CCCC)N[C@H]1CO
InChIInChI=1S/C13H27NO2/c1-3-5-7-10-12(9-15)14-11(13(10)16)8-6-4-2/h10-16H,3-9H2,1-2H3/t10-,11-,12-,13+/m0/s1
InChIKeyFDVCJPIECVXSRC-ZDEQEGDKSA-N
MW229.36 g/mol
LogP1.68
Rot. Bonds7

About (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol

(2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 71453640) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID71453640
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESCCCC[C@@H]1[C@@H](O)[C@H](CCCC)N[C@H]1CO
InChIInChI=1S/C13H27NO2/c1-3-5-7-10-12(9-15)14-11(13(10)16)8-6-4-2/h10-16H,3-9H2,1-2H3/t10-,11-,12-,13+/m0/s1
InChIKeyFDVCJPIECVXSRC-ZDEQEGDKSA-N
XLogP1.68
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol (CID 71453640) is (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol is CCCC[C@@H]1[C@@H](O)[C@H](CCCC)N[C@H]1CO.
What is the InChIKey of (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is FDVCJPIECVXSRC-ZDEQEGDKSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-7-10-12(9-15)14-11(13(10)16)8-6-4-2/h10-16H,3-9H2,1-2H3/t10-,11-,12-,13+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol?
(2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 229.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,4-dibutyl-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 71453640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).