3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid

C12H21N3O2S — CID 162342047

IUPAC3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CC[C@@H]2CNCCN2C1=S)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-12(2,10(16)17)8-14-5-3-9-7-13-4-6-15(9)11(14)18/h9,13H,3-8H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyYQBPPAZPHFSNEF-SECBINFHSA-N
MW271.39 g/mol
LogP0.36
Rot. Bonds3

About 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid

3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid (PubChem CID 162342047) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid
PubChem CID162342047
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CC[C@@H]2CNCCN2C1=S)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-12(2,10(16)17)8-14-5-3-9-7-13-4-6-15(9)11(14)18/h9,13H,3-8H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyYQBPPAZPHFSNEF-SECBINFHSA-N
XLogP0.36
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid
CID 154953779
2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride
CID 156904025
1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 162342045
2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
CID 79621763
3-(2-cyanopiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 79621560
3-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)-2,2-dimethylpropanoic acid
CID 175558595
7-(furan-2-ylmethyl)-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-6-one
CID 117002090
2,2-dimethyl-3-(3-methyl-2-oxopiperidin-1-yl)propanoic acid
CID 104679897
3-(azetidin-1-yl)-2,2-dimethylpropanoic acid
CID 66588470
7-(2-morpholin-4-ylethyl)-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-6-one
CID 117002088
3-(4-cyclopropylpiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 62269991
(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137382689

Frequently Asked Questions

What is the IUPAC name of 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid (CID 162342047) is 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CC[C@@H]2CNCCN2C1=S)C(=O)O.
What is the InChIKey of 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid?
The InChIKey is YQBPPAZPHFSNEF-SECBINFHSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2,10(16)17)8-14-5-3-9-7-13-4-6-15(9)11(14)18/h9,13H,3-8H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid?
3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid has a molecular weight of 271.39 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 162342047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).