2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid

C8H13NO4 — CID 22352307

IUPAC2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(CC=O)N1C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2)9(7(11)12)6(3-4-10)5-13-8/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyGLPVUJFGUZYMEP-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.69
Rot. Bonds2

About 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid

2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid (PubChem CID 22352307) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
PubChem CID22352307
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(CC=O)N1C(=O)O
InChIInChI=1S/C8H13NO4/c1-8(2)9(7(11)12)6(3-4-10)5-13-8/h4,6H,3,5H2,1-2H3,(H,11,12)
InChIKeyGLPVUJFGUZYMEP-UHFFFAOYSA-N
XLogP0.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(S)-Tert-butyl 2,2-dimethyl-4-(2-oxoethyl)oxazolidine-3-carboxylate
CID 10586317
tert-butyl (4S)-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
CID 135007071
(R)-Tert-butyl 2,2-dimethyl-4-(2-oxoethyl)oxazolidine-3-carboxylate
CID 10776619
2,2-Dimethyl-4-(2-oxoethyl)-3-oxazolidinecarboxylic acid tert-butyl ester
CID 21747947
2-(2,2,3-Trimethyl-1,3-oxazolidin-4-yl)acetaldehyde
CID 22971630
2-[(4R)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]acetaldehyde
CID 59040528
2-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]acetaldehyde
CID 59883041
4-(2-Methoxy-2-oxoethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67191035
(S)-3-Boc-2,2-dimethyloxazolidine-4-acetic Acid
CID 69107556
(4R)-4-[2-(dimethylamino)-2-oxoethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 69483399
(4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
CID 87194812
2,2,5,5-Tetramethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid
CID 87954114

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid (CID 22352307) is 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(CC=O)N1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is GLPVUJFGUZYMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2)9(7(11)12)6(3-4-10)5-13-8/h4,6H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid?
2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 22352307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).