tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C19H33N3O4S — CID 154953778

IUPACtert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C1=S)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O4S/c1-13(15(23)25-18(2,3)4)10-21-12-14-11-20(8-9-22(14)16(21)27)17(24)26-19(5,6)7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1
InChIKeySSRBUMGTUWXYAY-KZUDCZAMSA-N
MW399.56 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 154953778) has the molecular formula C19H33N3O4S and a molecular weight of 399.56 g/mol. Its IUPAC name is tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID154953778
Molecular FormulaC19H33N3O4S
Molecular Weight399.56 g/mol
Exact Mass399.22
IUPAC Nametert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C1=S)C(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O4S/c1-13(15(23)25-18(2,3)4)10-21-12-14-11-20(8-9-22(14)16(21)27)17(24)26-19(5,6)7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1
InChIKeySSRBUMGTUWXYAY-KZUDCZAMSA-N
XLogP2.49
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-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

1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 162342041
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 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154953875
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl (3S,4R)-4-amino-3-(2-methylpropyl)piperidine-1-carboxylate
CID 123134891
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
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]butanoic acid
CID 138583221

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 154953778) is tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(CN1C[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C1=S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is SSRBUMGTUWXYAY-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H33N3O4S/c1-13(15(23)25-18(2,3)4)10-21-12-14-11-20(8-9-22(14)16(21)27)17(24)26-19(5,6)7/h13-14H,8-12H2,1-7H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 154953778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).