3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid

C21H31NO6 — CID 23577879

IUPAC3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCC(C(=O)O)C(O)C1OC(C)(C)N(C(=O)OC(C)(C)C)C1Cc1ccccc1
InChIInChI=1S/C21H31NO6/c1-13(18(24)25)16(23)17-15(12-14-10-8-7-9-11-14)22(21(5,6)27-17)19(26)28-20(2,3)4/h7-11,13,15-17,23H,12H2,1-6H3,(H,24,25)
InChIKeyQSXGPZFEIGBQAY-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid

3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 23577879) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
PubChem CID23577879
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
SMILESCC(C(=O)O)C(O)C1OC(C)(C)N(C(=O)OC(C)(C)C)C1Cc1ccccc1
InChIInChI=1S/C21H31NO6/c1-13(18(24)25)16(23)17-15(12-14-10-8-7-9-11-14)22(21(5,6)27-17)19(26)28-20(2,3)4/h7-11,13,15-17,23H,12H2,1-6H3,(H,24,25)
InChIKeyQSXGPZFEIGBQAY-UHFFFAOYSA-N
XLogP3.05
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid (CID 23577879) is 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid is CC(C(=O)O)C(O)C1OC(C)(C)N(C(=O)OC(C)(C)C)C1Cc1ccccc1.
What is the InChIKey of 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is QSXGPZFEIGBQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(18(24)25)16(23)17-15(12-14-10-8-7-9-11-14)22(21(5,6)27-17)19(26)28-20(2,3)4/h7-11,13,15-17,23H,12H2,1-6H3,(H,24,25).
What are the key properties of 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid?
3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 23577879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).