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

C14H20N2O6 — CID 11954900

IUPAC2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc(C(=O)O)co2)COC1(C)C
InChIInChI=1S/C14H20N2O6/c1-13(2,3)22-12(19)16-9(7-21-14(16,4)5)10-15-8(6-20-10)11(17)18/h6,9H,7H2,1-5H3,(H,17,18)/t9-/m0/s1
InChIKeyROGULVVSLYGJPQ-VIFPVBQESA-N
MW312.32 g/mol
LogP2.42
Rot. Bonds2

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

2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 11954900) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID11954900
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc(C(=O)O)co2)COC1(C)C
InChIInChI=1S/C14H20N2O6/c1-13(2,3)22-12(19)16-9(7-21-14(16,4)5)10-15-8(6-20-10)11(17)18/h6,9H,7H2,1-5H3,(H,17,18)/t9-/m0/s1
InChIKeyROGULVVSLYGJPQ-VIFPVBQESA-N
XLogP2.42
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 24862308
methyl 2-[2-[2-[2-[2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 24862354
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (4S)-2,2-dimethyl-4-[4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-oxazol-2-yl]-1,3-oxazolidine-3-carboxylate
CID 16733541
tert-butyl (4S)-4-[4-[(1S,2S)-1-methoxy-2-methylbut-3-enyl]-1,3-oxazol-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 46944341
methyl 2-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 135014241
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 (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-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 170312328

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid (CID 11954900) is 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](c2nc(C(=O)O)co2)COC1(C)C.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is ROGULVVSLYGJPQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N2O6/c1-13(2,3)22-12(19)16-9(7-21-14(16,4)5)10-15-8(6-20-10)11(17)18/h6,9H,7H2,1-5H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid?
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 11954900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).