1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride

C16H23ClN2O — CID 120659330

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-16(2,14-6-4-3-5-7-14)15(19)18-10-12-8-17-9-13(12)11-18;/h3-7,12-13,17H,8-11H2,1-2H3;1H/t12-,13+;
InChIKeyIPYKPSNQCCHIOY-OEEJBDNKSA-N
MW294.83 g/mol
LogP2.06
Rot. Bonds2

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride (PubChem CID 120659330) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
PubChem CID120659330
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
SMILESCC(C)(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-16(2,14-6-4-3-5-7-14)15(19)18-10-12-8-17-9-13(12)11-18;/h3-7,12-13,17H,8-11H2,1-2H3;1H/t12-,13+;
InChIKeyIPYKPSNQCCHIOY-OEEJBDNKSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 120656354
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
2-methyl-1-(3-methylpiperazin-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 119577501
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one
CID 172658717
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
CID 130815525
1-(4-amino-3-methylpiperidin-1-yl)-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 119592342
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-2-phenylpropan-1-one;formic acid
CID 172913158
2-methyl-1-(2-methylpiperazin-1-yl)-2-phenylpropan-1-one
CID 62673288
1-(3-ethyl-4-hydroxypiperidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 114509918
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 120655534
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 119517891

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride (CID 120659330) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride is CC(C)(C(=O)N1C[C@H]2CNC[C@H]2C1)c1ccccc1.Cl.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride?
The InChIKey is IPYKPSNQCCHIOY-OEEJBDNKSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-16(2,14-6-4-3-5-7-14)15(19)18-10-12-8-17-9-13(12)11-18;/h3-7,12-13,17H,8-11H2,1-2H3;1H/t12-,13+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 120659330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).