1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione

C15H19NO2 — CID 538629

IUPAC1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
SMILESCC1CN(C(=O)CC(=O)c2ccccc2)CC1C
InChIInChI=1S/C15H19NO2/c1-11-9-16(10-12(11)2)15(18)8-14(17)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyRITOIHQRSWLAOA-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.37
Rot. Bonds3

About 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione

1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione (PubChem CID 538629) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
PubChem CID538629
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
SMILESCC1CN(C(=O)CC(=O)c2ccccc2)CC1C
InChIInChI=1S/C15H19NO2/c1-11-9-16(10-12(11)2)15(18)8-14(17)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyRITOIHQRSWLAOA-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 110465914
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
2-(2-aminophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79189038
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione
CID 121187428
1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
CID 131102209
erbium;1-phenylbutane-1,3-dione
CID 175058632
2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
CID 81311304
1-[2-(2-hydroxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 80741465
1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325282

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione (CID 538629) is 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione is CC1CN(C(=O)CC(=O)c2ccccc2)CC1C.
What is the InChIKey of 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione?
The InChIKey is RITOIHQRSWLAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11-9-16(10-12(11)2)15(18)8-14(17)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione?
1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione has a molecular weight of 245.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 538629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).