(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C18H25N3O2 — CID 154567359

IUPAC(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCOc1ccc(N2CCC(N3C[C@@H]4CC(=O)N[C@@H]4C3)CC2)cc1
InChIInChI=1S/C18H25N3O2/c1-23-16-4-2-14(3-5-16)20-8-6-15(7-9-20)21-11-13-10-18(22)19-17(13)12-21/h2-5,13,15,17H,6-12H2,1H3,(H,19,22)/t13-,17+/m0/s1
InChIKeyRXRSNHABIAISDM-SUMWQHHRSA-N
MW315.42 g/mol
LogP1.48
Rot. Bonds3

About (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 154567359) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID154567359
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCOc1ccc(N2CCC(N3C[C@@H]4CC(=O)N[C@@H]4C3)CC2)cc1
InChIInChI=1S/C18H25N3O2/c1-23-16-4-2-14(3-5-16)20-8-6-15(7-9-20)21-11-13-10-18(22)19-17(13)12-21/h2-5,13,15,17H,6-12H2,1H3,(H,19,22)/t13-,17+/m0/s1
InChIKeyRXRSNHABIAISDM-SUMWQHHRSA-N
XLogP1.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one with MolForge

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Related Compounds

(4S)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97193596
(1S,5S)-6-(4-methoxyphenyl)-2,6-diazabicyclo[3.2.2]nonan-3-one
CID 68996228
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296
(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117439
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
1-ethyl-4-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrrolidin-2-one
CID 56715047
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717
1-[1-(4-methoxyphenyl)piperidin-4-yl]ethanamine
CID 139509898
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
3-[(3S)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42455315
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
1-(4-methoxyphenyl)piperidine
CID 10130315

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 154567359) is (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is COc1ccc(N2CCC(N3C[C@@H]4CC(=O)N[C@@H]4C3)CC2)cc1.
What is the InChIKey of (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is RXRSNHABIAISDM-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-23-16-4-2-14(3-5-16)20-8-6-15(7-9-20)21-11-13-10-18(22)19-17(13)12-21/h2-5,13,15,17H,6-12H2,1H3,(H,19,22)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[1-(4-methoxyphenyl)piperidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 154567359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).