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

C9H12O4 — CID 132536293

IUPACmethyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@@H]1C(=O)C1CC1
InChIInChI=1S/C9H12O4/c1-9(8(11)12-2)7(13-9)6(10)5-3-4-5/h5,7H,3-4H2,1-2H3/t7-,9-/m1/s1
InChIKeyDQDVBAJBWJNKKY-VXNVDRBHSA-N
MW184.19 g/mol
LogP0.30
Rot. Bonds3

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

methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate (PubChem CID 132536293) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
PubChem CID132536293
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1(C)O[C@@H]1C(=O)C1CC1
InChIInChI=1S/C9H12O4/c1-9(8(11)12-2)7(13-9)6(10)5-3-4-5/h5,7H,3-4H2,1-2H3/t7-,9-/m1/s1
InChIKeyDQDVBAJBWJNKKY-VXNVDRBHSA-N
XLogP0.30
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.30
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)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate (CID 132536293) is methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate is COC(=O)[C@]1(C)O[C@@H]1C(=O)C1CC1.
What is the InChIKey of methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate?
The InChIKey is DQDVBAJBWJNKKY-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(8(11)12-2)7(13-9)6(10)5-3-4-5/h5,7H,3-4H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate?
methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(cyclopropanecarbonyl)-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 132536293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).