ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

C7H12O3 — CID 45090035

IUPACethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C7H12O3/c1-4-9-6(8)7(3)5(2)10-7/h5H,4H2,1-3H3/t5-,7+/m1/s1
InChIKeyFVKGAEBXCPNLHF-VDTYLAMSSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds2

About ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 45090035) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID45090035
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C7H12O3/c1-4-9-6(8)7(3)5(2)10-7/h5H,4H2,1-3H3/t5-,7+/m1/s1
InChIKeyFVKGAEBXCPNLHF-VDTYLAMSSA-N
XLogP0.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methoxy-2-oxoethyl)-3-methyloxirane-2-carboxylate
CID 10081554
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl (2R,3S)-3-(2-ethoxy-2-oxoethyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-carboxylate
CID 10827947
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
ethyl 3-(furan-2-yl)-2-methyloxirane-2-carboxylate
CID 13177121
ethyl 2-(6-methoxy-6-oxohexyl)-3-methyloxirane-2-carboxylate
CID 10061059
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
CID 122224173
diethyl 2,4-dimethyl-2H-furan-5,5-dicarboxylate
CID 163379847
ethyl (2R,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolane-2-carboxylate
CID 143865006
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
ethyl 5-methyl-2H-1,2-oxazole-5-carboxylate
CID 19917177

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate (CID 45090035) is ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate is CCOC(=O)[C@@]1(C)O[C@@H]1C.
What is the InChIKey of ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is FVKGAEBXCPNLHF-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-9-6(8)7(3)5(2)10-7/h5H,4H2,1-3H3/t5-,7+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate?
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 144.17 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 45090035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).