1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

C20H27FN2O2 — CID 166614910

IUPAC1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESCc1ccc(CC2CCN(C(=O)CCCN3CCCC3=O)C2)cc1F
InChIInChI=1S/C20H27FN2O2/c1-15-6-7-16(13-18(15)21)12-17-8-11-23(14-17)20(25)5-3-10-22-9-2-4-19(22)24/h6-7,13,17H,2-5,8-12,14H2,1H3
InChIKeyUTFPNNDEYODKCB-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.93
Rot. Bonds6

About 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one

1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 166614910) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID166614910
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
SMILESCc1ccc(CC2CCN(C(=O)CCCN3CCCC3=O)C2)cc1F
InChIInChI=1S/C20H27FN2O2/c1-15-6-7-16(13-18(15)21)12-17-8-11-23(14-17)20(25)5-3-10-22-9-2-4-19(22)24/h6-7,13,17H,2-5,8-12,14H2,1H3
InChIKeyUTFPNNDEYODKCB-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
CID 9804326
1-[(3aR,6aR)-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
CID 44560585
US11078186, Example 129
CID 153313905
1-[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-methylpropan-1-one
CID 44560582
[(3aR,6aR)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopentylmethanone
CID 44560583
N-butyl-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3258822
N-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3422816
Succinimide, 2-benzyl-N-butyl-
CID 3063572
2-Pyrrolidinone, 1-(1-oxo-2-propylpentyl)-4-phenyl-
CID 3071503
3-Phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15014561
4-Phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15014563
1-[4-(3-Phenylpyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
CID 15014565

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one (CID 166614910) is 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is Cc1ccc(CC2CCN(C(=O)CCCN3CCCC3=O)C2)cc1F.
What is the InChIKey of 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is UTFPNNDEYODKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-15-6-7-16(13-18(15)21)12-17-8-11-23(14-17)20(25)5-3-10-22-9-2-4-19(22)24/h6-7,13,17H,2-5,8-12,14H2,1H3.
What are the key properties of 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one?
1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 346.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 166614910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).