1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one

C16H22N2O — CID 43603910

IUPAC1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1C[C@@H]2CCN[C@@H]2C1)c1ccccc1
InChIInChI=1S/C16H22N2O/c1-2-14(12-6-4-3-5-7-12)16(19)18-10-13-8-9-17-15(13)11-18/h3-7,13-15,17H,2,8-11H2,1H3/t13-,14?,15+/m0/s1
InChIKeyVEAMSEKMIDRZQY-ZHDDOTHNSA-N
MW258.37 g/mol
LogP2.00
Rot. Bonds3

About 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one

1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one (PubChem CID 43603910) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one
PubChem CID43603910
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1C[C@@H]2CCN[C@@H]2C1)c1ccccc1
InChIInChI=1S/C16H22N2O/c1-2-14(12-6-4-3-5-7-12)16(19)18-10-13-8-9-17-15(13)11-18/h3-7,13-15,17H,2,8-11H2,1H3/t13-,14?,15+/m0/s1
InChIKeyVEAMSEKMIDRZQY-ZHDDOTHNSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone
CID 43603862
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
1-(2,3-dimethylpiperazin-1-yl)-2-phenylbutan-1-one
CID 120613617
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-methylsulfonylpropan-1-one
CID 104517904
1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one (CID 43603910) is 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one is CCC(C(=O)N1C[C@@H]2CCN[C@@H]2C1)c1ccccc1.
What is the InChIKey of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one?
The InChIKey is VEAMSEKMIDRZQY-ZHDDOTHNSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-14(12-6-4-3-5-7-12)16(19)18-10-13-8-9-17-15(13)11-18/h3-7,13-15,17H,2,8-11H2,1H3/t13-,14?,15+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one?
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one has a molecular weight of 258.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 43603910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).