1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone

C13H23N3O2 — CID 125417832

IUPAC1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
SMILESCCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C13H23N3O2/c1-3-14-7-13(8-14)9-15(10(2)17)5-11-4-12(18)6-16(11)13/h11-12,18H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyMNMGMJHFLMYQFB-NWDGAFQWSA-N
MW253.35 g/mol
LogP-0.64
Rot. Bonds1

About 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone

1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone (PubChem CID 125417832) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
PubChem CID125417832
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
SMILESCCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C13H23N3O2/c1-3-14-7-13(8-14)9-15(10(2)17)5-11-4-12(18)6-16(11)13/h11-12,18H,3-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyMNMGMJHFLMYQFB-NWDGAFQWSA-N
XLogP-0.64
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7R,8aR)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417817
1-[(7R,8aR)-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
CID 125416830
[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125418475
1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417519
1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 125417238
1-(1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-2-phenylethanone
CID 162822732
1-[(7R,8aS)-1'-(1-acetylpiperidin-4-yl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125418557
N-[3-[(7R,8aS)-7-hydroxy-2-(2-methylpropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-3-oxopropyl]acetamide
CID 125418447
1-[(7R,8aR)-1'-[(2-fluorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 125418597
1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125418774
1-[(7R,8aS)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 125418692
1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
CID 125417785

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone?
The IUPAC name of 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone (CID 125417832) is 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone.
What is the SMILES notation for 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone?
The canonical SMILES for 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone is CCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)CN12.
What is the InChIKey of 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone?
The InChIKey is MNMGMJHFLMYQFB-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-14-7-13(8-14)9-15(10(2)17)5-11-4-12(18)6-16(11)13/h11-12,18H,3-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone?
1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone has a molecular weight of 253.35 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone is sourced from PubChem (CID 125417832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).