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

C19H24ClN3O3 — CID 100612359

IUPAC(7R,8aS)-2-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C19H24ClN3O3/c1-12(2)21-10-19(11-21)18(26)22(8-13-4-3-5-14(20)6-13)17(25)16-7-15(24)9-23(16)19/h3-6,12,15-16,24H,7-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyFWDNEUAUVNXDTE-CVEARBPZSA-N
MW377.87 g/mol
LogP1.11
Rot. Bonds3

About (7R,8aS)-2-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100612359) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is (7R,8aS)-2-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100612359
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name(7R,8aS)-2-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)[C@@H]1C[C@@H](O)CN12
InChIInChI=1S/C19H24ClN3O3/c1-12(2)21-10-19(11-21)18(26)22(8-13-4-3-5-14(20)6-13)17(25)16-7-15(24)9-23(16)19/h3-6,12,15-16,24H,7-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyFWDNEUAUVNXDTE-CVEARBPZSA-N
XLogP1.11
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7R,8aS)-2-[(2-chlorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613682
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
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)-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
methyl 2-(7-hydroxy-1,3-dioxo-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)acetate
CID 162960595
7-hydroxy-1'-(2-methylpropyl)-2-(pyridin-3-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163037565
(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609715
methyl 4-[[(7R,8aS)-7-hydroxy-1'-(2-methylpropyl)-1,3-dioxospiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
CID 100615075
(7R,8aS)-1'-benzyl-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 100615459
1'-[(3-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 162792748
(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
(7R,8aS)-1'-benzyl-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609391

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100612359) is (7R,8aS)-2-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)[C@@H]1C[C@@H](O)CN12.
What is the InChIKey of (7R,8aS)-2-[(3-chlorophenyl)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 FWDNEUAUVNXDTE-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-12(2)21-10-19(11-21)18(26)22(8-13-4-3-5-14(20)6-13)17(25)16-7-15(24)9-23(16)19/h3-6,12,15-16,24H,7-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (7R,8aS)-2-[(3-chlorophenyl)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-[(3-chlorophenyl)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 377.87 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(3-chlorophenyl)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 100612359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).