methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate

C13H14ClNO4 — CID 11737672

IUPACmethyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H](c2ccccc2)N1C(=O)CCl
InChIInChI=1S/C13H14ClNO4/c1-18-13(17)10-8-19-12(15(10)11(16)7-14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyCZKULIJJDDPWNE-JQWIXIFHSA-N
MW283.71 g/mol
LogP1.32
Rot. Bonds3

About methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate

methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate (PubChem CID 11737672) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
PubChem CID11737672
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namemethyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@@H](c2ccccc2)N1C(=O)CCl
InChIInChI=1S/C13H14ClNO4/c1-18-13(17)10-8-19-12(15(10)11(16)7-14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyCZKULIJJDDPWNE-JQWIXIFHSA-N
XLogP1.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate (CID 11737672) is methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1CO[C@@H](c2ccccc2)N1C(=O)CCl.
What is the InChIKey of methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate?
The InChIKey is CZKULIJJDDPWNE-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-18-13(17)10-8-19-12(15(10)11(16)7-14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate?
methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 283.71 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 11737672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).