methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate

C11H9NO3 — CID 42544346

IUPACmethyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO3/c1-14-11(13)10-9(15-10)8-4-2-7(6-12)3-5-8/h2-5,9-10H,1H3/t9-,10+/m0/s1
InChIKeyBGZXIMFTXAMVRB-VHSXEESVSA-N
MW203.20 g/mol
LogP1.17
Rot. Bonds2

About methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate

methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate (PubChem CID 42544346) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
PubChem CID42544346
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C11H9NO3/c1-14-11(13)10-9(15-10)8-4-2-7(6-12)3-5-8/h2-5,9-10H,1H3/t9-,10+/m0/s1
InChIKeyBGZXIMFTXAMVRB-VHSXEESVSA-N
XLogP1.17
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.17
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

methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
4-[(2R,3R)-3-[(1S)-1-(4-methoxyanilino)-3-oxobutyl]oxiran-2-yl]benzonitrile
CID 16732228
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 95212361
methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495240
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
ethyl (2S,3S)-3-(4-cyano-3-methoxyphenyl)oxirane-2-carboxylate
CID 129388126

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate (CID 42544346) is methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate is COC(=O)[C@@H]1O[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate?
The InChIKey is BGZXIMFTXAMVRB-VHSXEESVSA-N. The full InChI is InChI=1S/C11H9NO3/c1-14-11(13)10-9(15-10)8-4-2-7(6-12)3-5-8/h2-5,9-10H,1H3/t9-,10+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate?
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate has a molecular weight of 203.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 42544346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).