ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate

C11H11ClO3 — CID 87494108

IUPACethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-2-14-11(13)10-9(15-10)7-4-3-5-8(12)6-7/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyXSHNBNJMXMFSCK-VHSXEESVSA-N
MW226.66 g/mol
LogP2.34
Rot. Bonds3

About ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate

ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate (PubChem CID 87494108) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate
PubChem CID87494108
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-2-14-11(13)10-9(15-10)7-4-3-5-8(12)6-7/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyXSHNBNJMXMFSCK-VHSXEESVSA-N
XLogP2.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate (CID 87494108) is ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate?
The InChIKey is XSHNBNJMXMFSCK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-14-11(13)10-9(15-10)7-4-3-5-8(12)6-7/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate?
ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate has a molecular weight of 226.66 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(3-chlorophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 87494108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).