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

C12H21NO5 — CID 69107556

IUPAC2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(=O)O)COC1(C)C
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-8(6-9(14)15)7-17-12(13,4)5/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
InChIKeyYELZVRAJACICFE-QMMMGPOBSA-N
MW259.30 g/mol
LogP1.83
Rot. Bonds2

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

2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid (PubChem CID 69107556) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid
PubChem CID69107556
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC(=O)O)COC1(C)C
InChIInChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-8(6-9(14)15)7-17-12(13,4)5/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
InChIKeyYELZVRAJACICFE-QMMMGPOBSA-N
XLogP1.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]acetic acid?
The IUPAC name of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid (CID 69107556) is 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid is CC(C)(C)OC(=O)N1[C@@H](CC(=O)O)COC1(C)C.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid?
The InChIKey is YELZVRAJACICFE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO5/c1-11(2,3)18-10(16)13-8(6-9(14)15)7-17-12(13,4)5/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid?
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]acetic acid is sourced from PubChem (CID 69107556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).