methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate

C10H16O4 — CID 132536304

IUPACmethyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate
SMILESCCCCC(=O)[C@H]1O[C@@]1(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-5-6-7(11)8-10(2,14-8)9(12)13-3/h8H,4-6H2,1-3H3/t8-,10-/m1/s1
InChIKeyFFBANZZUWLWGDX-PSASIEDQSA-N
MW200.23 g/mol
LogP1.08
Rot. Bonds5

About methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate

methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate (PubChem CID 132536304) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate
PubChem CID132536304
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate
SMILESCCCCC(=O)[C@H]1O[C@@]1(C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-5-6-7(11)8-10(2,14-8)9(12)13-3/h8H,4-6H2,1-3H3/t8-,10-/m1/s1
InChIKeyFFBANZZUWLWGDX-PSASIEDQSA-N
XLogP1.08
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate (CID 132536304) is methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate is CCCCC(=O)[C@H]1O[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate?
The InChIKey is FFBANZZUWLWGDX-PSASIEDQSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-7(11)8-10(2,14-8)9(12)13-3/h8H,4-6H2,1-3H3/t8-,10-/m1/s1.
What are the key properties of methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate?
methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-methyl-3-pentanoyloxirane-2-carboxylate is sourced from PubChem (CID 132536304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).