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

C17H20FN3O3 — CID 100610833

IUPAC(7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C1=O
InChIInChI=1S/C17H20FN3O3/c1-19-15(23)14-6-13(22)8-21(14)17(16(19)24)9-20(10-17)7-11-3-2-4-12(18)5-11/h2-5,13-14,22H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyYNCNZPPOEUQEHE-KGLIPLIRSA-N
MW333.36 g/mol
LogP-0.19
Rot. Bonds2

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

(7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100610833) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100610833
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name(7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C1=O
InChIInChI=1S/C17H20FN3O3/c1-19-15(23)14-6-13(22)8-21(14)17(16(19)24)9-20(10-17)7-11-3-2-4-12(18)5-11/h2-5,13-14,22H,6-10H2,1H3/t13-,14+/m1/s1
InChIKeyYNCNZPPOEUQEHE-KGLIPLIRSA-N
XLogP-0.19
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-0.19
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)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100610833) is (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3cccc(F)c3)C2)C1=O.
What is the InChIKey of (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is YNCNZPPOEUQEHE-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-19-15(23)14-6-13(22)8-21(14)17(16(19)24)9-20(10-17)7-11-3-2-4-12(18)5-11/h2-5,13-14,22H,6-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 333.36 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100610833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).