(8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one

C19H31N3O2 — CID 164632356

IUPAC(8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(C(=O)CCC4CCCC4)CC3)C[C@@H]12
InChIInChI=1S/C19H31N3O2/c23-17(6-5-15-3-1-2-4-15)21-10-7-19(8-11-21)13-16-18(24)20-9-12-22(16)14-19/h15-16H,1-14H2,(H,20,24)/t16-/m0/s1
InChIKeyBFVRHZTZDLYNFK-INIZCTEOSA-N
MW333.48 g/mol
LogP1.77
Rot. Bonds3

About (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one

(8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (PubChem CID 164632356) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.

Molecular Properties

Compound Name(8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
PubChem CID164632356
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one
SMILESO=C1NCCN2CC3(CCN(C(=O)CCC4CCCC4)CC3)C[C@@H]12
InChIInChI=1S/C19H31N3O2/c23-17(6-5-15-3-1-2-4-15)21-10-7-19(8-11-21)13-16-18(24)20-9-12-22(16)14-19/h15-16H,1-14H2,(H,20,24)/t16-/m0/s1
InChIKeyBFVRHZTZDLYNFK-INIZCTEOSA-N
XLogP1.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The IUPAC name of (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one (CID 164632356) is (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one.
What is the SMILES notation for (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The canonical SMILES for (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is O=C1NCCN2CC3(CCN(C(=O)CCC4CCCC4)CC3)C[C@@H]12.
What is the InChIKey of (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
The InChIKey is BFVRHZTZDLYNFK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N3O2/c23-17(6-5-15-3-1-2-4-15)21-10-7-19(8-11-21)13-16-18(24)20-9-12-22(16)14-19/h15-16H,1-14H2,(H,20,24)/t16-/m0/s1.
What are the key properties of (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one?
(8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one has a molecular weight of 333.48 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1'-(3-cyclopentylpropanoyl)spiro[2,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7,4'-piperidine]-1-one is sourced from PubChem (CID 164632356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).