benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate

C18H18ClNO4 — CID 135007078

IUPACbenzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate
SMILESC[C@@]1(O)CC(c2ccc(Cl)cc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H18ClNO4/c1-18(22)11-16(14-7-9-15(19)10-8-14)20(24-18)17(21)23-12-13-5-3-2-4-6-13/h2-10,16,22H,11-12H2,1H3/t16?,18-/m0/s1
InChIKeyGSAWJEBYEGSPKP-DAFXYXGESA-N
MW347.80 g/mol
LogP4.06
Rot. Bonds3

About benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate

benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate (PubChem CID 135007078) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate
PubChem CID135007078
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namebenzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate
SMILESC[C@@]1(O)CC(c2ccc(Cl)cc2)N(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C18H18ClNO4/c1-18(22)11-16(14-7-9-15(19)10-8-14)20(24-18)17(21)23-12-13-5-3-2-4-6-13/h2-10,16,22H,11-12H2,1H3/t16?,18-/m0/s1
InChIKeyGSAWJEBYEGSPKP-DAFXYXGESA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl 3-(4-chlorophenyl)-2-oxoazetidine-1-carboxylate
CID 166438404
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl 7-bromo-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590252
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 4-[bis(4-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104644
1-O-benzyl 2-O-methyl (2S,5R)-5-(4-methylphenyl)pyrrolidine-1,2-dicarboxylate
CID 25196147
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate (CID 135007078) is benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate is C[C@@]1(O)CC(c2ccc(Cl)cc2)N(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate?
The InChIKey is GSAWJEBYEGSPKP-DAFXYXGESA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-18(22)11-16(14-7-9-15(19)10-8-14)20(24-18)17(21)23-12-13-5-3-2-4-6-13/h2-10,16,22H,11-12H2,1H3/t16?,18-/m0/s1.
What are the key properties of benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate?
benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 135007078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).