(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid

C13H23NO5 — CID 166693638

IUPAC(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid
SMILES[2H][C@]1(CC(C)(C)CO)C(=O)O[C@H](C(C)(C)C)N1C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)10-14(11(17)18)8(9(16)19-10)6-13(4,5)7-15/h8,10,15H,6-7H2,1-5H3,(H,17,18)/t8-,10+/m0/s1/i8D
InChIKeyZCDZHEMAIBUGSN-ZBGRCUBNSA-N
MW274.34 g/mol
LogP1.67
Rot. Bonds3

About (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid

(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 166693638) has the molecular formula C13H23NO5 and a molecular weight of 274.34 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID166693638
Molecular FormulaC13H23NO5
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid
SMILES[2H][C@]1(CC(C)(C)CO)C(=O)O[C@H](C(C)(C)C)N1C(=O)O
InChIInChI=1S/C13H23NO5/c1-12(2,3)10-14(11(17)18)8(9(16)19-10)6-13(4,5)7-15/h8,10,15H,6-7H2,1-5H3,(H,17,18)/t8-,10+/m0/s1/i8D
InChIKeyZCDZHEMAIBUGSN-ZBGRCUBNSA-N
XLogP1.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid (CID 166693638) is (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid is [2H][C@]1(CC(C)(C)CO)C(=O)O[C@H](C(C)(C)C)N1C(=O)O.
What is the InChIKey of (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is ZCDZHEMAIBUGSN-ZBGRCUBNSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)10-14(11(17)18)8(9(16)19-10)6-13(4,5)7-15/h8,10,15H,6-7H2,1-5H3,(H,17,18)/t8-,10+/m0/s1/i8D.
What are the key properties of (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid?
(2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-tert-butyl-4-deuterio-4-(3-hydroxy-2,2-dimethylpropyl)-5-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 166693638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).