tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate

C19H27N3O4S — CID 121420696

IUPACtert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
SMILESCC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4S/c1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5/h7-8,11-12,16H,9-10H2,1-6H3/t16-/m1/s1
InChIKeyMJKYRUMPYVIQRB-MRXNPFEDSA-N
MW393.51 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate

tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate (PubChem CID 121420696) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
PubChem CID121420696
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
SMILESCC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4S/c1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5/h7-8,11-12,16H,9-10H2,1-6H3/t16-/m1/s1
InChIKeyMJKYRUMPYVIQRB-MRXNPFEDSA-N
XLogP3.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;2-O-tert-butyl 8-O-methyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2,8-dicarboxylate
CID 160683665
tert-butyl (2R)-4-(2-amino-4-methoxycarbonyl-5-methylsulfonylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxylate;methyl (4R)-8-methylsulfonyl-4-propan-2-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxylate
CID 159966724
tert-butyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
CID 123878666
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 4-[1-[[5-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]oxy]ethyl]piperidine-1-carboxylate
CID 131985319
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-5-yl]ethanone
CID 122544589
2-[4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]-1,3-thiazole-4-carboxylic acid
CID 139556900
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The IUPAC name of tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate (CID 121420696) is tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate is CC(C)[C@@H]1c2nc3ccc(S(C)(=O)=O)cc3n2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
The InChIKey is MJKYRUMPYVIQRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-12(2)16-17-20-14-8-7-13(27(6,24)25)11-15(14)21(17)9-10-22(16)18(23)26-19(3,4)5/h7-8,11-12,16H,9-10H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate?
tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate is sourced from PubChem (CID 121420696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).