1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid

C13H15F2NO2 — CID 105404580

IUPAC1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO2/c14-10-5-9(6-11(15)7-10)8-16-4-2-1-3-12(16)13(17)18/h5-7,12H,1-4,8H2,(H,17,18)
InChIKeyPJPBDLZQGUYQMR-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.40
Rot. Bonds3

About 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid

1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 105404580) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID105404580
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO2/c14-10-5-9(6-11(15)7-10)8-16-4-2-1-3-12(16)13(17)18/h5-7,12H,1-4,8H2,(H,17,18)
InChIKeyPJPBDLZQGUYQMR-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3500116
1-[[3-hydroxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040384
1-[(2,5-difluorophenyl)methyl]azepane-2-carboxylic acid
CID 64563952
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(3-bromo-5-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 79673021
1-[(3,5-difluorophenyl)methyl]piperidine-2-carbaldehyde
CID 105408633

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid (CID 105404580) is 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is PJPBDLZQGUYQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-10-5-9(6-11(15)7-10)8-16-4-2-1-3-12(16)13(17)18/h5-7,12H,1-4,8H2,(H,17,18).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 105404580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).