tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C18H30N4O5S — CID 171586392

IUPACtert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCN(C12CC(N3C[C@@H]4CN(C(=O)OC(C)(C)C)CCN4C3=O)(C1)C2)S(C)(=O)=O
InChIInChI=1S/C18H30N4O5S/c1-16(2,3)27-15(24)20-6-7-21-13(8-20)9-22(14(21)23)18-10-17(11-18,12-18)19(4)28(5,25)26/h13H,6-12H2,1-5H3/t13-,17?,18?/m0/s1
InChIKeySQKXTUPCXATUOH-TZYSRNFLSA-N
MW414.53 g/mol
LogP0.91
Rot. Bonds3

About tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 171586392) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID171586392
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Nametert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCN(C12CC(N3C[C@@H]4CN(C(=O)OC(C)(C)C)CCN4C3=O)(C1)C2)S(C)(=O)=O
InChIInChI=1S/C18H30N4O5S/c1-16(2,3)27-15(24)20-6-7-21-13(8-20)9-22(14(21)23)18-10-17(11-18,12-18)19(4)28(5,25)26/h13H,6-12H2,1-5H3/t13-,17?,18?/m0/s1
InChIKeySQKXTUPCXATUOH-TZYSRNFLSA-N
XLogP0.91
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-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 (8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 164873263
(8aR)-2-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
CID 174157697
tert-butyl 3-oxo-2-prop-2-ynyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779575
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089803
2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 155089796
(8S,8aR)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 171586379
tert-butyl (8aS)-2-hydroxy-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 118525644
tert-butyl (3R)-3-(3-bromo-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 58430292
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
4-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 166779448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 171586392) is tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CN(C12CC(N3C[C@@H]4CN(C(=O)OC(C)(C)C)CCN4C3=O)(C1)C2)S(C)(=O)=O.
What is the InChIKey of tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is SQKXTUPCXATUOH-TZYSRNFLSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-16(2,3)27-15(24)20-6-7-21-13(8-20)9-22(14(21)23)18-10-17(11-18,12-18)19(4)28(5,25)26/h13H,6-12H2,1-5H3/t13-,17?,18?/m0/s1.
What are the key properties of tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aR)-2-[3-[methyl(methylsulfonyl)amino]-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 171586392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).