(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

C18H31N3O4 — CID 124831442

IUPAC(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)COC)CC2
InChIInChI=1S/C18H31N3O4/c1-4-21-17(23)14-11-19(9-10-24-2)12-15(14)18(21)5-7-20(8-6-18)16(22)13-25-3/h14-15H,4-13H2,1-3H3/t14-,15+/m1/s1
InChIKeySNNQYSRGFHATMB-CABCVRRESA-N
MW353.46 g/mol
LogP0.05
Rot. Bonds6

About (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one

(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (PubChem CID 124831442) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
PubChem CID124831442
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
SMILESCCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)COC)CC2
InChIInChI=1S/C18H31N3O4/c1-4-21-17(23)14-11-19(9-10-24-2)12-15(14)18(21)5-7-20(8-6-18)16(22)13-25-3/h14-15H,4-13H2,1-3H3/t14-,15+/m1/s1
InChIKeySNNQYSRGFHATMB-CABCVRRESA-N
XLogP0.05
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one with MolForge

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Related Compounds

(3aR,6aS)-5-ethyl-2-(2-methoxyethyl)-1'-(pyrimidine-4-carbonyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831333
(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 171693621
5-(2-methoxyethyl)-2-methyl-1'-(1H-pyrrole-3-carbonyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 131696241
(3aR,6aS)-N-(4-ethylphenyl)-5-(2-methoxyethyl)-2-methyl-1-oxospiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
CID 125227524
(3aR,6aS)-1'-(5-ethylpyrimidin-2-yl)-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124809380
(3aS,6aR)-1'-(2-methoxyacetyl)-2-methyl-5-pyrimidin-2-ylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 171672921
(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831404
(3aS,6aR)-2-acetyl-1'-(4-chlorobenzoyl)-5-ethylspiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 97439206
9-(2-methoxyacetyl)-2-(2-methoxyethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 131652556
(3aS,6aR)-1'-(4-fluorophenyl)sulfonyl-5-(2-methoxyethyl)-2-methylspiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155858044
6-(2-methoxyacetyl)-6-azaspiro[3.4]octan-2-one
CID 139295195
1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 59468982

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The IUPAC name of (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one (CID 124831442) is (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one.
What is the SMILES notation for (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The canonical SMILES for (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is CCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)COC)CC2.
What is the InChIKey of (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
The InChIKey is SNNQYSRGFHATMB-CABCVRRESA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-21-17(23)14-11-19(9-10-24-2)12-15(14)18(21)5-7-20(8-6-18)16(22)13-25-3/h14-15H,4-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one?
(3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one has a molecular weight of 353.46 g/mol, XLogP of 0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-1'-(2-methoxyacetyl)-2-(2-methoxyethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one is sourced from PubChem (CID 124831442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).