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

C16H22N2O — CID 62367113

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C16H22N2O/c1-12-4-2-3-5-13(12)6-7-16(19)18-9-8-14-10-17-11-15(14)18/h2-5,14-15,17H,6-11H2,1H3/t14-,15+/m0/s1
InChIKeyFRNVDPBGCMFHMM-LSDHHAIUSA-N
MW258.36 g/mol
LogP1.75
Rot. Bonds3

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

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 62367113) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID62367113
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C16H22N2O/c1-12-4-2-3-5-13(12)6-7-16(19)18-9-8-14-10-17-11-15(14)18/h2-5,14-15,17H,6-11H2,1H3/t14-,15+/m0/s1
InChIKeyFRNVDPBGCMFHMM-LSDHHAIUSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone
CID 43594824
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 133126161
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 63764546
1-[(3aS,7R,7aS)-7-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-3-(2-methylphenyl)propan-1-one
CID 97484205
N-(azetidin-3-yl)-3-(2-methylphenyl)propanamide
CID 66186748
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 62366592
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one (CID 62367113) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is FRNVDPBGCMFHMM-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-4-2-3-5-13(12)6-7-16(19)18-9-8-14-10-17-11-15(14)18/h2-5,14-15,17H,6-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 258.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 62367113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).