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

C15H27NO5 — CID 68653245

IUPAC3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(C)(C)C(=O)O)COC1(C)C
InChIInChI=1S/C15H27NO5/c1-13(2,3)21-12(19)16-10(9-20-15(16,6)7)8-14(4,5)11(17)18/h10H,8-9H2,1-7H3,(H,17,18)/t10-/m0/s1
InChIKeyGHNVKKNENUMMTN-JTQLQIEISA-N
MW301.38 g/mol
LogP2.86
Rot. Bonds3

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

3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 68653245) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid
PubChem CID68653245
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(C)(C)C(=O)O)COC1(C)C
InChIInChI=1S/C15H27NO5/c1-13(2,3)21-12(19)16-10(9-20-15(16,6)7)8-14(4,5)11(17)18/h10H,8-9H2,1-7H3,(H,17,18)/t10-/m0/s1
InChIKeyGHNVKKNENUMMTN-JTQLQIEISA-N
XLogP2.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid (CID 68653245) is 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid is CC(C)(C)OC(=O)N1[C@@H](CC(C)(C)C(=O)O)COC1(C)C.
What is the InChIKey of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GHNVKKNENUMMTN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H27NO5/c1-13(2,3)21-12(19)16-10(9-20-15(16,6)7)8-14(4,5)11(17)18/h10H,8-9H2,1-7H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid?
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 301.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68653245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).