(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol

C11H21NO3 — CID 51050496

IUPAC(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
SMILESC=C1CN(CCCC)[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H21NO3/c1-3-4-5-12-6-8(2)10(14)11(15)9(12)7-13/h9-11,13-15H,2-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyLEBSGXZEODXJKX-AXFHLTTASA-N
MW215.29 g/mol
LogP-0.26
Rot. Bonds4

About (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol

(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol (PubChem CID 51050496) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
PubChem CID51050496
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol
SMILESC=C1CN(CCCC)[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H21NO3/c1-3-4-5-12-6-8(2)10(14)11(15)9(12)7-13/h9-11,13-15H,2-7H2,1H3/t9-,10+,11-/m0/s1
InChIKeyLEBSGXZEODXJKX-AXFHLTTASA-N
XLogP-0.26
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
The IUPAC name of (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol (CID 51050496) is (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
The canonical SMILES for (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol is C=C1CN(CCCC)[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
The InChIKey is LEBSGXZEODXJKX-AXFHLTTASA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-4-5-12-6-8(2)10(14)11(15)9(12)7-13/h9-11,13-15H,2-7H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol?
(2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol has a molecular weight of 215.29 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-butyl-2-(hydroxymethyl)-5-methylidenepiperidine-3,4-diol is sourced from PubChem (CID 51050496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).