propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate

C13H16O4 — CID 11107343

IUPACpropan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc([C@H]2O[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C13H16O4/c1-8(2)16-13(14)12-11(17-12)9-4-6-10(15-3)7-5-9/h4-8,11-12H,1-3H3/t11-,12-/m1/s1
InChIKeyLCUBSKINEQWSPL-VXGBXAGGSA-N
MW236.27 g/mol
LogP2.09
Rot. Bonds4

About propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate

propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 11107343) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID11107343
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namepropan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc([C@H]2O[C@H]2C(=O)OC(C)C)cc1
InChIInChI=1S/C13H16O4/c1-8(2)16-13(14)12-11(17-12)9-4-6-10(15-3)7-5-9/h4-8,11-12H,1-3H3/t11-,12-/m1/s1
InChIKeyLCUBSKINEQWSPL-VXGBXAGGSA-N
XLogP2.09
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.09
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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Related Compounds

tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 54511223
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
2-[(2R,3S)-3-(4-methoxyphenyl)oxiran-2-yl]-N,N-dimethylprop-2-enamide
CID 135886600
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate (CID 11107343) is propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate is COc1ccc([C@H]2O[C@H]2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is LCUBSKINEQWSPL-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(2)16-13(14)12-11(17-12)9-4-6-10(15-3)7-5-9/h4-8,11-12H,1-3H3/t11-,12-/m1/s1.
What are the key properties of propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 11107343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).