methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate

C10H9FO3 — CID 95212361

IUPACmethyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1cccc(F)c1
InChIInChI=1S/C10H9FO3/c1-13-10(12)9-8(14-9)6-3-2-4-7(11)5-6/h2-5,8-9H,1H3/t8-,9+/m1/s1
InChIKeyPIHQFYWGMXPPLZ-BDAKNGLRSA-N
MW196.18 g/mol
LogP1.44
Rot. Bonds2

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

methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate (PubChem CID 95212361) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
PubChem CID95212361
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Namemethyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1c1cccc(F)c1
InChIInChI=1S/C10H9FO3/c1-13-10(12)9-8(14-9)6-3-2-4-7(11)5-6/h2-5,8-9H,1H3/t8-,9+/m1/s1
InChIKeyPIHQFYWGMXPPLZ-BDAKNGLRSA-N
XLogP1.44
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.44
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

(2R,3R)-3-(3-fluorophenyl)oxirane-2-carboxylic acid
CID 95212331
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
methyl 4-(3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 102568183
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
methyl (2R,6S)-6-(3-fluorophenyl)piperidine-2-carboxylate
CID 24770518
methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
CID 96530452
methyl 6-(3-fluorophenyl)piperidine-2-carboxylate
CID 117168179
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl 6-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 105495997

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate (CID 95212361) is methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1c1cccc(F)c1.
What is the InChIKey of methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate?
The InChIKey is PIHQFYWGMXPPLZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H9FO3/c1-13-10(12)9-8(14-9)6-3-2-4-7(11)5-6/h2-5,8-9H,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate has a molecular weight of 196.18 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 95212361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).