1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one

C18H26N2O — CID 91940500

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
SMILESCC=CCC(=O)N1C[C@@H](N(C)C)[C@H](c2ccc(C)cc2)C1
InChIInChI=1S/C18H26N2O/c1-5-6-7-18(21)20-12-16(17(13-20)19(3)4)15-10-8-14(2)9-11-15/h5-6,8-11,16-17H,7,12-13H2,1-4H3/t16-,17+/m0/s1
InChIKeySNPWIHDBLBEYLU-DLBZAZTESA-N
MW286.42 g/mol
LogP2.82
Rot. Bonds4

About 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one (PubChem CID 91940500) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
PubChem CID91940500
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
SMILESCC=CCC(=O)N1C[C@@H](N(C)C)[C@H](c2ccc(C)cc2)C1
InChIInChI=1S/C18H26N2O/c1-5-6-7-18(21)20-12-16(17(13-20)19(3)4)15-10-8-14(2)9-11-15/h5-6,8-11,16-17H,7,12-13H2,1-4H3/t16-,17+/m0/s1
InChIKeySNPWIHDBLBEYLU-DLBZAZTESA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
CID 72929443
(3S,4R)-3-(dimethylamino)-N-ethyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70761953
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 70745019
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 164633120
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70712257
cyclohexyl-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 70785544
2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 70723093
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 72903039
1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 133118975
[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 70746127

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one (CID 91940500) is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one is CC=CCC(=O)N1C[C@@H](N(C)C)[C@H](c2ccc(C)cc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one?
The InChIKey is SNPWIHDBLBEYLU-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-6-7-18(21)20-12-16(17(13-20)19(3)4)15-10-8-14(2)9-11-15/h5-6,8-11,16-17H,7,12-13H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 91940500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).