7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate

C19H28N4O8S — CID 171586396

IUPAC7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(C34CC(NS(C)(=O)=O)(C3)C4)C(=O)N2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O8S/c1-17(2,3)31-16(27)22-7-6-21-11(12(22)14(25)30-4)13(24)23(15(21)26)19-8-18(9-19,10-19)20-32(5,28)29/h11-12,20H,6-10H2,1-5H3/t11-,12-,18?,19?/m0/s1
InChIKeyCIZSXECVEWXINX-VMFHFQHDSA-N
MW472.52 g/mol
LogP-0.36
Rot. Bonds4

About 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate

7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate (PubChem CID 171586396) has the molecular formula C19H28N4O8S and a molecular weight of 472.52 g/mol. Its IUPAC name is 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate
PubChem CID171586396
Molecular FormulaC19H28N4O8S
Molecular Weight472.52 g/mol
Exact Mass472.16
IUPAC Name7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C(=O)N(C34CC(NS(C)(=O)=O)(C3)C4)C(=O)N2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N4O8S/c1-17(2,3)31-16(27)22-7-6-21-11(12(22)14(25)30-4)13(24)23(15(21)26)19-8-18(9-19,10-19)20-32(5,28)29/h11-12,20H,6-10H2,1-5H3/t11-,12-,18?,19?/m0/s1
InChIKeyCIZSXECVEWXINX-VMFHFQHDSA-N
XLogP-0.36
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate with MolForge

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Related Compounds

(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
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(8S,8aR)-2-tert-butyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 118358828
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1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
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1-O,4-O-ditert-butyl 2-O-methyl (2R,3S)-3-[(cyclopropylamino)methyl]piperazine-1,2,4-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate (CID 171586396) is 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate is COC(=O)[C@@H]1[C@H]2C(=O)N(C34CC(NS(C)(=O)=O)(C3)C4)C(=O)N2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate?
The InChIKey is CIZSXECVEWXINX-VMFHFQHDSA-N. The full InChI is InChI=1S/C19H28N4O8S/c1-17(2,3)31-16(27)22-7-6-21-11(12(22)14(25)30-4)13(24)23(15(21)26)19-8-18(9-19,10-19)20-32(5,28)29/h11-12,20H,6-10H2,1-5H3/t11-,12-,18?,19?/m0/s1.
What are the key properties of 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate?
7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate has a molecular weight of 472.52 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 8-O-methyl (8S,8aS)-2-[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7,8-dicarboxylate is sourced from PubChem (CID 171586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).