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

C16H21FN2O — CID 120656354

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@H]2CNC[C@H]2C1)c1cccc(F)c1
InChIInChI=1S/C16H21FN2O/c1-16(2,13-4-3-5-14(17)6-13)15(20)19-9-11-7-18-8-12(11)10-19/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12+
InChIKeyPPWIPIDDKXBTSU-TXEJJXNPSA-N
MW276.35 g/mol
LogP1.78
Rot. Bonds2

About 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

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 (PubChem CID 120656354) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
PubChem CID120656354
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@H]2CNC[C@H]2C1)c1cccc(F)c1
InChIInChI=1S/C16H21FN2O/c1-16(2,13-4-3-5-14(17)6-13)15(20)19-9-11-7-18-8-12(11)10-19/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12+
InChIKeyPPWIPIDDKXBTSU-TXEJJXNPSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560156
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 120744549
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-(3,3-dimethyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-(3-fluorophenyl)-2-methylpropan-1-one
CID 75372374
2-(3-fluorophenyl)-N-(4-methoxypyrrolidin-3-yl)-2-methylpropanamide
CID 136575977
2-(3-fluorophenyl)-2-methyl-1-[(2R)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]propan-1-one
CID 124949023
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120660239
2-(3-fluorophenyl)-N,2-dimethyl-N-pyrrolidin-3-ylpropanamide
CID 119550385
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 120659893
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120658295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)N1C[C@H]2CNC[C@H]2C1)c1cccc(F)c1.
What is the InChIKey of 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?
The InChIKey is PPWIPIDDKXBTSU-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16(2,13-4-3-5-14(17)6-13)15(20)19-9-11-7-18-8-12(11)10-19/h3-6,11-12,18H,7-10H2,1-2H3/t11-,12+.
What are the key properties of 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?
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 has a molecular weight of 276.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120656354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).