(Αs)-Tetrahydro-Α-(1-Methylethyl)-2-Oxo-1(2H)-Pyrimidineacetic Acid

CAS: 192725-50-1 | C9H16N2O3

Loading 3D structure...

CAS Registry Number: 192725-50-1

Molecular Formula: C9H16N2O3

Molecular Mass: 200.24 g/mol

(Αs)-Tetrahydro-Α-(1-Methylethyl)-2-Oxo-1(2H)-Pyrimidineacetic Acid

1(2H)-Pyrimidineacetic acid, tetrahydro-α-(1-methylethyl)-2-oxo-, (αS)-

1(2H)-Pyrimidineacetic acid, tetrahydro-α-(1-methylethyl)-2-oxo-, (S)-

(αS)-Tetrahydro-α-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetic acid

(2S)-3-Methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoic acid

CC(C)[C@@H](C(=O)O)N1CCCN=C1O

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

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	200.24 g/mol	CAS Common Chemistry
	200.23799999999997 g/mol	RDKit
	200.116092372 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 Å²	RDKit
LogP	0.7152999999999999	RDKit
Molar Refractivity	52.51560000000003	RDKit