3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid

C7H12NO3+ — CID 138678010

IUPAC3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid
SMILESCC1OC(C(=O)O)=[N+](C)C1C
InChIInChI=1S/C7H11NO3/c1-4-5(2)11-6(7(9)10)8(4)3/h4-5H,1-3H3/p+1
InChIKeyOIJQUBFYTWPELO-UHFFFAOYSA-O
MW158.18 g/mol
LogP-0.08
Rot. Bonds1

About 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid

3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid (PubChem CID 138678010) has the molecular formula C7H12NO3+ and a molecular weight of 158.18 g/mol. Its IUPAC name is 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid
PubChem CID138678010
Molecular FormulaC7H12NO3+
Molecular Weight158.18 g/mol
Exact Mass158.08
IUPAC Name3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid
SMILESCC1OC(C(=O)O)=[N+](C)C1C
InChIInChI=1S/C7H11NO3/c1-4-5(2)11-6(7(9)10)8(4)3/h4-5H,1-3H3/p+1
InChIKeyOIJQUBFYTWPELO-UHFFFAOYSA-O
XLogP-0.08
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3,4-dihydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 134239353
(2S)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylic acid
CID 158374538
2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
CID 22721293
(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
CID 11805021
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
4-methyloxetane-2,3-dicarboxylic acid
CID 89315137
(4S,5R,6R)-3,5-diamino-4-hydroxy-6-methyloxan-2-one
CID 163587675
(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 10290857
2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)acetic acid
CID 54244511
4-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 124723583
2,4-dimethyloxetane-3-carboxylic acid
CID 168766151
(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
CID 102445769

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid?
The IUPAC name of 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid (CID 138678010) is 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid?
The canonical SMILES for 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid is CC1OC(C(=O)O)=[N+](C)C1C.
What is the InChIKey of 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid?
The InChIKey is OIJQUBFYTWPELO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO3/c1-4-5(2)11-6(7(9)10)8(4)3/h4-5H,1-3H3/p+1.
What are the key properties of 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid?
3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid has a molecular weight of 158.18 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid is sourced from PubChem (CID 138678010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).