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

About 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

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 (PubChem CID 175972247) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	175972247
Molecular Formula	C17H27N3O4
Molecular Weight	337.42 g/mol
Exact Mass	337.20
IUPAC Name	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
SMILES	CCCCOC(=O)N1CCN2C(=O)N(C34CC(CO)(C3)C4)C[C@@H]2C1
InChI	InChI=1S/C17H27N3O4/c1-2-3-6-24-15(23)18-4-5-19-13(7-18)8-20(14(19)22)17-9-16(10-17,11-17)12-21/h13,21H,2-12H2,1H3/t13-,16?,17?/m0/s1
InChIKey	YIBGBEXOFFDHTK-IGEOTXOUSA-N
XLogP	1.26
TPSA	73.32 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.42
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCOC(=O)N1CCN2C(=O)N(C34CC(CO)(C3)C4)C[C@@H]2C1.

What is the InChIKey of 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?

The InChIKey is YIBGBEXOFFDHTK-IGEOTXOUSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-2-3-6-24-15(23)18-4-5-19-13(7-18)8-20(14(19)22)17-9-16(10-17,11-17)12-21/h13,21H,2-12H2,1H3/t13-,16?,17?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 337.42 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175972247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).