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Molecule
(Αs)-Tetrahydro-Α-(1-Methylethyl)-2-Oxo-1(2H)-Pyrimidineacetic Acid
CAS: 192725-50-1 · C9H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 192725-50-1
- Molecular Formula
- C9H16N2O3
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
192725-50-1
SMILES
CC(C)[C@@H](C(=O)O)N1CCCN=C1O
InChI Key
AFGBRTKUTJQHIP-ZETCQYMHSA-N
InChI
InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1
Names and Synonyms
- (Αs)-Tetrahydro-Α-(1-Methylethyl)-2-Oxo-1(2H)-Pyrimidineacetic Acid Systematic Name
- 1(2H)-Pyrimidineacetic acid, tetrahydro-α-(1-methylethyl)-2-oxo-, (αS)- Synonym
- 1(2H)-Pyrimidineacetic acid, tetrahydro-α-(1-methylethyl)-2-oxo-, (S)- Synonym
- (αS)-Tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetic acid Synonym
- (2S)-3-Methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.23799999999997 g/mol | RDKit | |
| 200.238 g/mol | RDKit | |
| Canonical SMILES | O=C1NCCCN1C(C(=O)O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N2O3/c1-6(2)7(8(12)13)11-5-3-4-10-9(11)14/h6-7H,3-5H2,1-2H3,(H,10,14)(H,12,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFGBRTKUTJQHIP-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | (αS)-Tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.13 Ų | RDKit |
| 72.9 Ų | chempirical lib | |
| LogP | 0.7152999999999999 | RDKit |
| 0.7153 | RDKit | |
| Molar Refractivity | 52.51560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 200.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 200.24 g/mol. Edit any field — others recompute live.
