methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate

C17H22ClNO4 — CID 10759552

IUPACmethyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1C(=O)[C@H](Cl)c1ccccc1
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)16-19(12(10-23-16)15(21)22-4)14(20)13(18)11-8-6-5-7-9-11/h5-9,12-13,16H,10H2,1-4H3/t12-,13+,16+/m0/s1
InChIKeyAEEFGDYEQFSULC-WOSRLPQWSA-N
MW339.82 g/mol
LogP2.74
Rot. Bonds3

About methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate

methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 10759552) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate
PubChem CID10759552
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Namemethyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1C(=O)[C@H](Cl)c1ccccc1
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)16-19(12(10-23-16)15(21)22-4)14(20)13(18)11-8-6-5-7-9-11/h5-9,12-13,16H,10H2,1-4H3/t12-,13+,16+/m0/s1
InChIKeyAEEFGDYEQFSULC-WOSRLPQWSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate with MolForge

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Related Compounds

3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
methyl 1-(2-chloro-2-phenylacetyl)piperidine-4-carboxylate
CID 43245512
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
(2R,4S)-2-tert-butyl-3-(2-phenylacetyl)-1,3-oxazolidine-4-carboxylic acid
CID 10851122
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
methyl (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylate
CID 10805271
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
CID 70336328
methyl (2S,4S)-3-(2-chloroacetyl)-2-phenyl-1,3-oxazolidine-4-carboxylate
CID 11737672
methyl (4S)-2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
CID 45038525
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate (CID 10759552) is methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1CO[C@H](C(C)(C)C)N1C(=O)[C@H](Cl)c1ccccc1.
What is the InChIKey of methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is AEEFGDYEQFSULC-WOSRLPQWSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-17(2,3)16-19(12(10-23-16)15(21)22-4)14(20)13(18)11-8-6-5-7-9-11/h5-9,12-13,16H,10H2,1-4H3/t12-,13+,16+/m0/s1.
What are the key properties of methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate?
methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 10759552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).