(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

C12H21NO5 — CID 10956272

IUPAC(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO5/c1-7-8(9(14)15)13(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyZOAFMGLANQGVKH-SFYZADRCSA-N
MW259.30 g/mol
LogP1.83
Rot. Bonds1

About (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 10956272) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID10956272
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO5/c1-7-8(9(14)15)13(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyZOAFMGLANQGVKH-SFYZADRCSA-N
XLogP1.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
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 (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (CID 10956272) is (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is ZOAFMGLANQGVKH-SFYZADRCSA-N. The full InChI is InChI=1S/C12H21NO5/c1-7-8(9(14)15)13(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 10956272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).