(2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol

C12H25NO3 — CID 118725596

IUPAC(2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol
SMILESCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CCC
InChIInChI=1S/C12H25NO3/c1-3-5-7-13-8-10(14)12(16)11(15)9(13)6-4-2/h9-12,14-16H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyZXJUXRHGDCJTCU-WYUUTHIRSA-N
MW231.34 g/mol
LogP0.35
Rot. Bonds5

About (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol

(2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol (PubChem CID 118725596) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol
PubChem CID118725596
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol
SMILESCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CCC
InChIInChI=1S/C12H25NO3/c1-3-5-7-13-8-10(14)12(16)11(15)9(13)6-4-2/h9-12,14-16H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyZXJUXRHGDCJTCU-WYUUTHIRSA-N
XLogP0.35
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol (CID 118725596) is (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol is CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CCC.
What is the InChIKey of (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol?
The InChIKey is ZXJUXRHGDCJTCU-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-5-7-13-8-10(14)12(16)11(15)9(13)6-4-2/h9-12,14-16H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol?
(2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol has a molecular weight of 231.34 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1-butyl-2-propylpiperidine-3,4,5-triol is sourced from PubChem (CID 118725596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).