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

C13H15F2NO2 — CID 24904996

IUPAC(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C13H15F2NO2/c14-11-3-4-12(15)10(6-11)8-16-5-1-2-9(7-16)13(17)18/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)/t9-/m0/s1
InChIKeyUFJGEQZNZNSUOS-VIFPVBQESA-N
MW255.26 g/mol
LogP2.26
Rot. Bonds3

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

(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 24904996) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID24904996
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(Cc2cc(F)ccc2F)C1
InChIInChI=1S/C13H15F2NO2/c14-11-3-4-12(15)10(6-11)8-16-5-1-2-9(7-16)13(17)18/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)/t9-/m0/s1
InChIKeyUFJGEQZNZNSUOS-VIFPVBQESA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
1-[(4-fluoro-2-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 178133859
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
3-chloro-1-[(2,5-difluorophenyl)methyl]piperidine
CID 63386784
(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83200099
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid (CID 24904996) is (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(Cc2cc(F)ccc2F)C1.
What is the InChIKey of (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is UFJGEQZNZNSUOS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-11-3-4-12(15)10(6-11)8-16-5-1-2-9(7-16)13(17)18/h3-4,6,9H,1-2,5,7-8H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid?
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 24904996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).