methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate

C9H14O4 — CID 139260410

IUPACmethyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate
SMILESCCCC(=O)[C@H]1O[C@@]1(C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6(10)7-9(2,13-7)8(11)12-3/h7H,4-5H2,1-3H3/t7-,9-/m1/s1
InChIKeyJXUCMMGYBXHESU-VXNVDRBHSA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds4

About methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate

methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate (PubChem CID 139260410) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate
PubChem CID139260410
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate
SMILESCCCC(=O)[C@H]1O[C@@]1(C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6(10)7-9(2,13-7)8(11)12-3/h7H,4-5H2,1-3H3/t7-,9-/m1/s1
InChIKeyJXUCMMGYBXHESU-VXNVDRBHSA-N
XLogP0.69
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate (CID 139260410) is methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate is CCCC(=O)[C@H]1O[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate?
The InChIKey is JXUCMMGYBXHESU-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6(10)7-9(2,13-7)8(11)12-3/h7H,4-5H2,1-3H3/t7-,9-/m1/s1.
What are the key properties of methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate?
methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-butanoyl-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 139260410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).