(2S,3R)-3-butanoyloxirane-2-carboxamide

C7H11NO3 — CID 45084474

IUPAC(2S,3R)-3-butanoyloxirane-2-carboxamide
SMILESCCCC(=O)[C@@H]1O[C@@H]1C(N)=O
InChIInChI=1S/C7H11NO3/c1-2-3-4(9)5-6(11-5)7(8)10/h5-6H,2-3H2,1H3,(H2,8,10)/t5-,6-/m0/s1
InChIKeyVMMWDYJVQWQJDX-WDSKDSINSA-N
MW157.17 g/mol
LogP-0.39
Rot. Bonds4

About (2S,3R)-3-butanoyloxirane-2-carboxamide

(2S,3R)-3-butanoyloxirane-2-carboxamide (PubChem CID 45084474) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S,3R)-3-butanoyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-butanoyloxirane-2-carboxamide
PubChem CID45084474
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S,3R)-3-butanoyloxirane-2-carboxamide
SMILESCCCC(=O)[C@@H]1O[C@@H]1C(N)=O
InChIInChI=1S/C7H11NO3/c1-2-3-4(9)5-6(11-5)7(8)10/h5-6H,2-3H2,1H3,(H2,8,10)/t5-,6-/m0/s1
InChIKeyVMMWDYJVQWQJDX-WDSKDSINSA-N
XLogP-0.39
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-butanoyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-3-butanoyloxirane-2-carboxamide (CID 45084474) is (2S,3R)-3-butanoyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-butanoyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-3-butanoyloxirane-2-carboxamide is CCCC(=O)[C@@H]1O[C@@H]1C(N)=O.
What is the InChIKey of (2S,3R)-3-butanoyloxirane-2-carboxamide?
The InChIKey is VMMWDYJVQWQJDX-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-3-4(9)5-6(11-5)7(8)10/h5-6H,2-3H2,1H3,(H2,8,10)/t5-,6-/m0/s1.
What are the key properties of (2S,3R)-3-butanoyloxirane-2-carboxamide?
(2S,3R)-3-butanoyloxirane-2-carboxamide has a molecular weight of 157.17 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-butanoyloxirane-2-carboxamide is sourced from PubChem (CID 45084474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).