[(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate

C15H30N2O5 — CID 15293964

IUPAC[(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CN(CCCC)[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H30N2O5/c1-3-5-7-16-15(21)22-12-9-17(8-6-4-2)11(10-18)13(19)14(12)20/h11-14,18-20H,3-10H2,1-2H3,(H,16,21)/t11-,12+,13-,14-/m1/s1
InChIKeyODJUJDJKXSDAMV-XJFOESAGSA-N
MW318.41 g/mol
LogP0.08
Rot. Bonds8

About [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate

[(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate (PubChem CID 15293964) has the molecular formula C15H30N2O5 and a molecular weight of 318.41 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate
PubChem CID15293964
Molecular FormulaC15H30N2O5
Molecular Weight318.41 g/mol
Exact Mass318.22
IUPAC Name[(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CN(CCCC)[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H30N2O5/c1-3-5-7-16-15(21)22-12-9-17(8-6-4-2)11(10-18)13(19)14(12)20/h11-14,18-20H,3-10H2,1-2H3,(H,16,21)/t11-,12+,13-,14-/m1/s1
InChIKeyODJUJDJKXSDAMV-XJFOESAGSA-N
XLogP0.08
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate?
The IUPAC name of [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate (CID 15293964) is [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate.
What is the SMILES notation for [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate?
The canonical SMILES for [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1CN(CCCC)[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate?
The InChIKey is ODJUJDJKXSDAMV-XJFOESAGSA-N. The full InChI is InChI=1S/C15H30N2O5/c1-3-5-7-16-15(21)22-12-9-17(8-6-4-2)11(10-18)13(19)14(12)20/h11-14,18-20H,3-10H2,1-2H3,(H,16,21)/t11-,12+,13-,14-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate?
[(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate has a molecular weight of 318.41 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-1-butyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl] N-butylcarbamate is sourced from PubChem (CID 15293964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).