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

C20H25F2N3O3 — CID 100610535

IUPAC(7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O
InChIInChI=1S/C20H25F2N3O3/c1-2-3-6-24-18(27)17-8-14(26)10-25(17)20(19(24)28)11-23(12-20)9-13-4-5-15(21)16(22)7-13/h4-5,7,14,17,26H,2-3,6,8-12H2,1H3/t14-,17+/m1/s1
InChIKeyDMILRWUUPJYRJI-PBHICJAKSA-N
MW393.43 g/mol
LogP1.12
Rot. Bonds5

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

(7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100610535) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100610535
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name(7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O
InChIInChI=1S/C20H25F2N3O3/c1-2-3-6-24-18(27)17-8-14(26)10-25(17)20(19(24)28)11-23(12-20)9-13-4-5-15(21)16(22)7-13/h4-5,7,14,17,26H,2-3,6,8-12H2,1H3/t14-,17+/m1/s1
InChIKeyDMILRWUUPJYRJI-PBHICJAKSA-N
XLogP1.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.12
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-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100610535) is (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)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)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O.
What is the InChIKey of (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is DMILRWUUPJYRJI-PBHICJAKSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-2-3-6-24-18(27)17-8-14(26)10-25(17)20(19(24)28)11-23(12-20)9-13-4-5-15(21)16(22)7-13/h4-5,7,14,17,26H,2-3,6,8-12H2,1H3/t14-,17+/m1/s1.
What are the key properties of (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 393.43 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-butyl-1'-[(3,4-difluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100610535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).