1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one

C20H26N2O2 — CID 70745019

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESCc1ccc([C@@H]2CN(C(=O)CCc3ccco3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C20H26N2O2/c1-15-6-8-16(9-7-15)18-13-22(14-19(18)21(2)3)20(23)11-10-17-5-4-12-24-17/h4-9,12,18-19H,10-11,13-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyKBNUNTWVSPKXDH-RBUKOAKNSA-N
MW326.44 g/mol
LogP3.08
Rot. Bonds5

About 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 70745019) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID70745019
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESCc1ccc([C@@H]2CN(C(=O)CCc3ccco3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C20H26N2O2/c1-15-6-8-16(9-7-15)18-13-22(14-19(18)21(2)3)20(23)11-10-17-5-4-12-24-17/h4-9,12,18-19H,10-11,13-14H2,1-3H3/t18-,19+/m0/s1
InChIKeyKBNUNTWVSPKXDH-RBUKOAKNSA-N
XLogP3.08
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
CID 72929443
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
CID 91940500
1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70712257
1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 133118975
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
cyclohexyl-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 70785544
3-(furan-2-yl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 54923480
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 114509981
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-(3-bromo-4-methylpiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 102961987
1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25450628
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 62062665

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one (CID 70745019) is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one is Cc1ccc([C@@H]2CN(C(=O)CCc3ccco3)C[C@H]2N(C)C)cc1.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is KBNUNTWVSPKXDH-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-6-8-16(9-7-15)18-13-22(14-19(18)21(2)3)20(23)11-10-17-5-4-12-24-17/h4-9,12,18-19H,10-11,13-14H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 70745019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).