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

C19H28N4O3 — CID 175972241

IUPACbutyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCOC(=O)N1CCN2C(=O)N(C34CC(C(C)C#N)(C3)C4)C[C@@H]2C1
InChIInChI=1S/C19H28N4O3/c1-3-4-7-26-17(25)21-5-6-22-15(9-21)10-23(16(22)24)19-11-18(12-19,13-19)14(2)8-20/h14-15H,3-7,9-13H2,1-2H3/t14?,15-,18?,19?/m0/s1
InChIKeyODEDKJGXPHTFSU-CLJMJHJLSA-N
MW360.46 g/mol
LogP2.43
Rot. Bonds5

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

butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 175972241) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebutyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID175972241
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Namebutyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCOC(=O)N1CCN2C(=O)N(C34CC(C(C)C#N)(C3)C4)C[C@@H]2C1
InChIInChI=1S/C19H28N4O3/c1-3-4-7-26-17(25)21-5-6-22-15(9-21)10-23(16(22)24)19-11-18(12-19,13-19)14(2)8-20/h14-15H,3-7,9-13H2,1-2H3/t14?,15-,18?,19?/m0/s1
InChIKeyODEDKJGXPHTFSU-CLJMJHJLSA-N
XLogP2.43
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

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 175972247
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 174200449
(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
butyl aziridine-1-carboxylate
CID 12641
butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl (3R)-3-methyl-4-(2-methylbutanoyl)piperazine-1-carboxylate
CID 175748721
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
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
butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
CID 175978607
CID 88566510
CID 88566510
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226

Frequently Asked Questions

What is the IUPAC name of butyl (8aR)-2-[3-(1-cyanoethyl)-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 butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 175972241) is butyl (8aR)-2-[3-(1-cyanoethyl)-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 butyl (8aR)-2-[3-(1-cyanoethyl)-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 butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CCCCOC(=O)N1CCN2C(=O)N(C34CC(C(C)C#N)(C3)C4)C[C@@H]2C1.
What is the InChIKey of butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is ODEDKJGXPHTFSU-CLJMJHJLSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-4-7-26-17(25)21-5-6-22-15(9-21)10-23(16(22)24)19-11-18(12-19,13-19)14(2)8-20/h14-15H,3-7,9-13H2,1-2H3/t14?,15-,18?,19?/m0/s1.
What are the key properties of butyl (8aR)-2-[3-(1-cyanoethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
butyl (8aR)-2-[3-(1-cyanoethyl)-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 360.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (8aR)-2-[3-(1-cyanoethyl)-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 175972241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).