1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one

C17H24FNO2 — CID 136518814

IUPAC1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
SMILESCCC(C)C(O)C(=O)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO2/c1-3-12(2)16(20)17(21)19-9-8-14(11-19)10-13-4-6-15(18)7-5-13/h4-7,12,14,16,20H,3,8-11H2,1-2H3
InChIKeyWXZYFHXXUWWBLZ-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.62
Rot. Bonds5

About 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one

1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one (PubChem CID 136518814) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
PubChem CID136518814
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
SMILESCCC(C)C(O)C(=O)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO2/c1-3-12(2)16(20)17(21)19-9-8-14(11-19)10-13-4-6-15(18)7-5-13/h4-7,12,14,16,20H,3,8-11H2,1-2H3
InChIKeyWXZYFHXXUWWBLZ-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 136526783
4-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120592458
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 84585639
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl acetate
CID 174459839

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one (CID 136518814) is 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one is CCC(C)C(O)C(=O)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
The InChIKey is WXZYFHXXUWWBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-3-12(2)16(20)17(21)19-9-8-14(11-19)10-13-4-6-15(18)7-5-13/h4-7,12,14,16,20H,3,8-11H2,1-2H3.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one?
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one has a molecular weight of 293.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 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]-2-hydroxy-3-methylpentan-1-one is sourced from PubChem (CID 136518814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).