(7R,8aS)-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

C19H24FN3O3 — CID 100613064

IUPAC(7R,8aS)-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
SMILESCC(C)N1CC2(C1)C(=O)N(Cc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C19H24FN3O3/c1-12(2)21-10-19(11-21)18(26)22(8-13-5-3-4-6-15(13)20)17(25)16-7-14(24)9-23(16)19/h3-6,12,14,16,24H,7-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyYJALZGXZRJFZET-ZBFHGGJFSA-N
MW361.42 g/mol
LogP0.59
Rot. Bonds3

About (7R,8aS)-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

(7R,8aS)-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 (PubChem CID 100613064) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is (7R,8aS)-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.

Molecular Properties

Compound Name(7R,8aS)-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
PubChem CID100613064
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name(7R,8aS)-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
SMILESCC(C)N1CC2(C1)C(=O)N(Cc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C19H24FN3O3/c1-12(2)21-10-19(11-21)18(26)22(8-13-5-3-4-6-15(13)20)17(25)16-7-14(24)9-23(16)19/h3-6,12,14,16,24H,7-11H2,1-2H3/t14-,16+/m1/s1
InChIKeyYJALZGXZRJFZET-ZBFHGGJFSA-N
XLogP0.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-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?
The IUPAC name of (7R,8aS)-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 100613064) is (7R,8aS)-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.
What is the SMILES notation for (7R,8aS)-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?
The canonical SMILES for (7R,8aS)-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 is CC(C)N1CC2(C1)C(=O)N(Cc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN12.
What is the InChIKey of (7R,8aS)-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?
The InChIKey is YJALZGXZRJFZET-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-12(2)21-10-19(11-21)18(26)22(8-13-5-3-4-6-15(13)20)17(25)16-7-14(24)9-23(16)19/h3-6,12,14,16,24H,7-11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (7R,8aS)-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?
(7R,8aS)-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 has a molecular weight of 361.42 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-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 is sourced from PubChem (CID 100613064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).