1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid

C17H25FN2O2 — CID 84753266

IUPAC1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
SMILESCC(C)CNCc1ccc(F)c(N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C17H25FN2O2/c1-12(2)9-19-10-13-5-6-15(18)16(8-13)20-7-3-4-14(11-20)17(21)22/h5-6,8,12,14,19H,3-4,7,9-11H2,1-2H3,(H,21,22)
InChIKeyFSSOKPBFHPCQHP-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.87
Rot. Bonds6

About 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid

1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid (PubChem CID 84753266) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
PubChem CID84753266
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
SMILESCC(C)CNCc1ccc(F)c(N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C17H25FN2O2/c1-12(2)9-19-10-13-5-6-15(18)16(8-13)20-7-3-4-14(11-20)17(21)22/h5-6,8,12,14,19H,3-4,7,9-11H2,1-2H3,(H,21,22)
InChIKeyFSSOKPBFHPCQHP-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)piperidine-3-carboxylic acid
CID 82537830
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63058827
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
CID 84753315
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
CID 84753389
N-[[4-(azepan-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63061231
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 63552898
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
CID 84753227
1-[4-[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84753773

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid (CID 84753266) is 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid is CC(C)CNCc1ccc(F)c(N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid?
The InChIKey is FSSOKPBFHPCQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12(2)9-19-10-13-5-6-15(18)16(8-13)20-7-3-4-14(11-20)17(21)22/h5-6,8,12,14,19H,3-4,7,9-11H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid?
1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84753266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).