(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C21H26FN3O3 — CID 100612709

IUPAC(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3/c22-17-8-4-1-5-14(17)10-24-19(27)18-9-16(26)11-25(18)21(20(24)28)12-23(13-21)15-6-2-3-7-15/h1,4-5,8,15-16,18,26H,2-3,6-7,9-13H2/t16-,18+/m1/s1
InChIKeyOTYPLBWCZUBTRD-AEFFLSMTSA-N
MW387.46 g/mol
LogP1.13
Rot. Bonds3

About (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100612709) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100612709
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3/c22-17-8-4-1-5-14(17)10-24-19(27)18-9-16(26)11-25(18)21(20(24)28)12-23(13-21)15-6-2-3-7-15/h1,4-5,8,15-16,18,26H,2-3,6-7,9-13H2/t16-,18+/m1/s1
InChIKeyOTYPLBWCZUBTRD-AEFFLSMTSA-N
XLogP1.13
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione with MolForge

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Related Compounds

2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162943218
1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163069361
2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792640
(7R,8aS)-2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613039
(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100615674
(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613555
1'-(1-acetylpiperidin-4-yl)-2-butyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162910376
(7R,8aS)-2-benzyl-7-hydroxy-1'-(2-methylpropyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100611164
2-benzyl-7-hydroxy-1'-(2-methylpropyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163053648
(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100610270
1'-[(2-chlorophenyl)methyl]-7-hydroxy-2-[3-(2-oxopyrrolidin-1-yl)propyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162980193
1'-ethyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162819742

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100612709) is (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is O=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C(=O)N1Cc1ccccc1F.
What is the InChIKey of (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is OTYPLBWCZUBTRD-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H26FN3O3/c22-17-8-4-1-5-14(17)10-24-19(27)18-9-16(26)11-25(18)21(20(24)28)12-23(13-21)15-6-2-3-7-15/h1,4-5,8,15-16,18,26H,2-3,6-7,9-13H2/t16-,18+/m1/s1.
What are the key properties of (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 387.46 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100612709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).