4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid

C17H23NO5 — CID 67151557

IUPAC4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(C(=O)O)cc2)COC1(C)C
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-13(10-22-17(18,4)5)11-6-8-12(9-7-11)14(19)20/h6-9,13H,10H2,1-5H3,(H,19,20)/t13-/m1/s1
InChIKeyPCZRKXYFCYOWSP-CYBMUJFWSA-N
MW321.37 g/mol
LogP3.43
Rot. Bonds2

About 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid

4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid (PubChem CID 67151557) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
PubChem CID67151557
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccc(C(=O)O)cc2)COC1(C)C
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-13(10-22-17(18,4)5)11-6-8-12(9-7-11)14(19)20/h6-9,13H,10H2,1-5H3,(H,19,20)/t13-/m1/s1
InChIKeyPCZRKXYFCYOWSP-CYBMUJFWSA-N
XLogP3.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646
tert-butyl (4R)-4-(4-bromophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 164875432
tert-butyl (4S)-4-(3-bromo-4-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552116
tert-butyl (4S)-4-(4-chloro-3-fluorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138552439
tert-butyl (4R)-2,2-dimethyl-4-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazolidine-3-carboxylate
CID 10427737
tert-butyl (4R)-2,2-dimethyl-4-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 164875447
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11954900
tert-butyl 4-(4-chloro-3-ethenylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175019811
tert-butyl 4-(3-fluoro-4-hydrazinylphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142558784
tert-butyl 4-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175020070
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid?
The IUPAC name of 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid (CID 67151557) is 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid is CC(C)(C)OC(=O)N1[C@@H](c2ccc(C(=O)O)cc2)COC1(C)C.
What is the InChIKey of 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid?
The InChIKey is PCZRKXYFCYOWSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-13(10-22-17(18,4)5)11-6-8-12(9-7-11)14(19)20/h6-9,13H,10H2,1-5H3,(H,19,20)/t13-/m1/s1.
What are the key properties of 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid?
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid is sourced from PubChem (CID 67151557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).