3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one

C13H20N2O3 — CID 154842378

IUPAC3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one
SMILESO=C1CCC(C(=O)N2CCN3C[C@H](O)C[C@H]3C2)C1
InChIInChI=1S/C13H20N2O3/c16-11-2-1-9(5-11)13(18)15-4-3-14-8-12(17)6-10(14)7-15/h9-10,12,17H,1-8H2/t9?,10-,12+/m0/s1
InChIKeyNOOBVKWRKPMTCZ-OJBNZGHXSA-N
MW252.31 g/mol
LogP-0.37
Rot. Bonds1

About 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one

3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one (PubChem CID 154842378) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one
PubChem CID154842378
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one
SMILESO=C1CCC(C(=O)N2CCN3C[C@H](O)C[C@H]3C2)C1
InChIInChI=1S/C13H20N2O3/c16-11-2-1-9(5-11)13(18)15-4-3-14-8-12(17)6-10(14)7-15/h9-10,12,17H,1-8H2/t9?,10-,12+/m0/s1
InChIKeyNOOBVKWRKPMTCZ-OJBNZGHXSA-N
XLogP-0.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one?
The IUPAC name of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one (CID 154842378) is 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one.
What is the SMILES notation for 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one?
The canonical SMILES for 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one is O=C1CCC(C(=O)N2CCN3C[C@H](O)C[C@H]3C2)C1.
What is the InChIKey of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one?
The InChIKey is NOOBVKWRKPMTCZ-OJBNZGHXSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-11-2-1-9(5-11)13(18)15-4-3-14-8-12(17)6-10(14)7-15/h9-10,12,17H,1-8H2/t9?,10-,12+/m0/s1.
What are the key properties of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one?
3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one has a molecular weight of 252.31 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]cyclopentan-1-one is sourced from PubChem (CID 154842378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).