(2S,3R)-N,3-dibutyloxirane-2-carboxamide

C11H21NO2 — CID 86618964

IUPAC(2S,3R)-N,3-dibutyloxirane-2-carboxamide
SMILESCCCCNC(=O)[C@H]1O[C@@H]1CCCC
InChIInChI=1S/C11H21NO2/c1-3-5-7-9-10(14-9)11(13)12-8-6-4-2/h9-10H,3-8H2,1-2H3,(H,12,13)/t9-,10+/m1/s1
InChIKeySOQGGLURWNJGKY-ZJUUUORDSA-N
MW199.29 g/mol
LogP1.86
Rot. Bonds7

About (2S,3R)-N,3-dibutyloxirane-2-carboxamide

(2S,3R)-N,3-dibutyloxirane-2-carboxamide (PubChem CID 86618964) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S,3R)-N,3-dibutyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N,3-dibutyloxirane-2-carboxamide
PubChem CID86618964
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S,3R)-N,3-dibutyloxirane-2-carboxamide
SMILESCCCCNC(=O)[C@H]1O[C@@H]1CCCC
InChIInChI=1S/C11H21NO2/c1-3-5-7-9-10(14-9)11(13)12-8-6-4-2/h9-10H,3-8H2,1-2H3,(H,12,13)/t9-,10+/m1/s1
InChIKeySOQGGLURWNJGKY-ZJUUUORDSA-N
XLogP1.86
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dibutyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-N,3-dibutyloxirane-2-carboxamide (CID 86618964) is (2S,3R)-N,3-dibutyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-N,3-dibutyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-N,3-dibutyloxirane-2-carboxamide is CCCCNC(=O)[C@H]1O[C@@H]1CCCC.
What is the InChIKey of (2S,3R)-N,3-dibutyloxirane-2-carboxamide?
The InChIKey is SOQGGLURWNJGKY-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-7-9-10(14-9)11(13)12-8-6-4-2/h9-10H,3-8H2,1-2H3,(H,12,13)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-N,3-dibutyloxirane-2-carboxamide?
(2S,3R)-N,3-dibutyloxirane-2-carboxamide has a molecular weight of 199.29 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,3-dibutyloxirane-2-carboxamide is sourced from PubChem (CID 86618964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).