(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide

C21H27FN4O3 — CID 125231550

IUPAC(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
SMILESCCN1C(=O)[C@@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C21H27FN4O3/c1-3-26-19(28)17-12-25(14(2)27)13-18(17)21(26)8-10-24(11-9-21)20(29)23-16-6-4-15(22)5-7-16/h4-7,17-18H,3,8-13H2,1-2H3,(H,23,29)/t17-,18-/m1/s1
InChIKeyVPZOBVUZXXGGHU-QZTJIDSGSA-N
MW402.47 g/mol
LogP2.15
Rot. Bonds2

About (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide

(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide (PubChem CID 125231550) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
PubChem CID125231550
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
SMILESCCN1C(=O)[C@@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C21H27FN4O3/c1-3-26-19(28)17-12-25(14(2)27)13-18(17)21(26)8-10-24(11-9-21)20(29)23-16-6-4-15(22)5-7-16/h4-7,17-18H,3,8-13H2,1-2H3,(H,23,29)/t17-,18-/m1/s1
InChIKeyVPZOBVUZXXGGHU-QZTJIDSGSA-N
XLogP2.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide (CID 125231550) is (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide is CCN1C(=O)[C@@H]2CN(C(C)=O)C[C@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The InChIKey is VPZOBVUZXXGGHU-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-3-26-19(28)17-12-25(14(2)27)13-18(17)21(26)8-10-24(11-9-21)20(29)23-16-6-4-15(22)5-7-16/h4-7,17-18H,3,8-13H2,1-2H3,(H,23,29)/t17-,18-/m1/s1.
What are the key properties of (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 125231550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).