(8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C11H21N3O2 — CID 118353972

IUPAC(8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(C)(C)N1C[C@H]2[C@@H](CO)NCCN2C1=O
InChIInChI=1S/C11H21N3O2/c1-11(2,3)14-6-9-8(7-15)12-4-5-13(9)10(14)16/h8-9,12,15H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyVMVXAZWPDZATAQ-BDAKNGLRSA-N
MW227.31 g/mol
LogP-0.14
Rot. Bonds1

About (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 118353972) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID118353972
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(C)(C)N1C[C@H]2[C@@H](CO)NCCN2C1=O
InChIInChI=1S/C11H21N3O2/c1-11(2,3)14-6-9-8(7-15)12-4-5-13(9)10(14)16/h8-9,12,15H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyVMVXAZWPDZATAQ-BDAKNGLRSA-N
XLogP-0.14
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 118353972) is (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is CC(C)(C)N1C[C@H]2[C@@H](CO)NCCN2C1=O.
What is the InChIKey of (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is VMVXAZWPDZATAQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,3)14-6-9-8(7-15)12-4-5-13(9)10(14)16/h8-9,12,15H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 227.31 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-2-tert-butyl-8-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 118353972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).