ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate

C8H12ClNO4 — CID 101119790

IUPACethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1NC(=O)O[C@@H]1CCl
InChIInChI=1S/C8H12ClNO4/c1-2-13-7(11)3-5-6(4-9)14-8(12)10-5/h5-6H,2-4H2,1H3,(H,10,12)/t5-,6-/m1/s1
InChIKeyOBZPZLWDVAPQLS-PHDIDXHHSA-N
MW221.64 g/mol
LogP0.66
Rot. Bonds4

About ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate

ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate (PubChem CID 101119790) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
PubChem CID101119790
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1NC(=O)O[C@@H]1CCl
InChIInChI=1S/C8H12ClNO4/c1-2-13-7(11)3-5-6(4-9)14-8(12)10-5/h5-6H,2-4H2,1H3,(H,10,12)/t5-,6-/m1/s1
InChIKeyOBZPZLWDVAPQLS-PHDIDXHHSA-N
XLogP0.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-(chloromethyl)-4-methyl-1,3-oxazolidin-2-one
CID 118216476
ethyl 2-(4-butyl-2,6-dioxo-1,3-oxazinan-5-yl)acetate
CID 162489735
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
ethyl 5-[4-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]pentanoate
CID 57222590
ethyl 2-[(2R)-6-oxooxan-2-yl]acetate
CID 102379302
ethyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 131104163
ethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)acetate
CID 71344322
ethyl 2-[(3S)-5-oxopyrrolidin-3-yl]acetate
CID 98007144
ethyl 2-chloroacetate
CID 7751
methyl 2-[(4S,5R)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]acetate
CID 11791154
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
ethyl 4-(2-ethoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 70439000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate (CID 101119790) is ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate is CCOC(=O)C[C@H]1NC(=O)O[C@@H]1CCl.
What is the InChIKey of ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate?
The InChIKey is OBZPZLWDVAPQLS-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12ClNO4/c1-2-13-7(11)3-5-6(4-9)14-8(12)10-5/h5-6H,2-4H2,1H3,(H,10,12)/t5-,6-/m1/s1.
What are the key properties of ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate?
ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate has a molecular weight of 221.64 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,5S)-5-(chloromethyl)-2-oxo-1,3-oxazolidin-4-yl]acetate is sourced from PubChem (CID 101119790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).