(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C16H22N2O2 — CID 139598523

IUPAC(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCOc1ccc(CCCN2C(=O)C[C@H]3NCC[C@H]32)cc1
InChIInChI=1S/C16H22N2O2/c1-20-13-6-4-12(5-7-13)3-2-10-18-15-8-9-17-14(15)11-16(18)19/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-,15-/m1/s1
InChIKeyHWFNDQIRRSCZIL-HUUCEWRRSA-N
MW274.36 g/mol
LogP1.59
Rot. Bonds5

About (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 139598523) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID139598523
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESCOc1ccc(CCCN2C(=O)C[C@H]3NCC[C@H]32)cc1
InChIInChI=1S/C16H22N2O2/c1-20-13-6-4-12(5-7-13)3-2-10-18-15-8-9-17-14(15)11-16(18)19/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-,15-/m1/s1
InChIKeyHWFNDQIRRSCZIL-HUUCEWRRSA-N
XLogP1.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 139598523) is (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is COc1ccc(CCCN2C(=O)C[C@H]3NCC[C@H]32)cc1.
What is the InChIKey of (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is HWFNDQIRRSCZIL-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-13-6-4-12(5-7-13)3-2-10-18-15-8-9-17-14(15)11-16(18)19/h4-7,14-15,17H,2-3,8-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 274.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[3-(4-methoxyphenyl)propyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 139598523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).