1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one

C16H22FNO2 — CID 136526783

IUPAC1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(C)CC(=O)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2/c1-12(20-2)9-16(19)18-8-7-14(11-18)10-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3
InChIKeyFXMCPOKPUAFEBV-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one

1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one (PubChem CID 136526783) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
PubChem CID136526783
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
SMILESCOC(C)CC(=O)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2/c1-12(20-2)9-16(19)18-8-7-14(11-18)10-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3
InChIKeyFXMCPOKPUAFEBV-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120592458
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814
2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166616117
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729
1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120691973
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
3-(2-aminophenyl)-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120610859
2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166622977

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one (CID 136526783) is 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one is COC(C)CC(=O)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
The InChIKey is FXMCPOKPUAFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(20-2)9-16(19)18-8-7-14(11-18)10-13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one?
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one has a molecular weight of 279.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 136526783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).