1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid

C14H15F2NO4 — CID 115918627

IUPAC1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(F)c(F)c2)CC1C(=O)O
InChIInChI=1S/C14H15F2NO4/c15-11-2-1-8(5-12(11)16)6-17-4-3-9(13(18)19)10(7-17)14(20)21/h1-2,5,9-10H,3-4,6-7H2,(H,18,19)(H,20,21)
InChIKeyFAMCYYYLXVRNPO-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.57
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid

1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid (PubChem CID 115918627) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
PubChem CID115918627
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(Cc2ccc(F)c(F)c2)CC1C(=O)O
InChIInChI=1S/C14H15F2NO4/c15-11-2-1-8(5-12(11)16)6-17-4-3-9(13(18)19)10(7-17)14(20)21/h1-2,5,9-10H,3-4,6-7H2,(H,18,19)(H,20,21)
InChIKeyFAMCYYYLXVRNPO-UHFFFAOYSA-N
XLogP1.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 114278671
[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165433030
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918814
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid (CID 115918627) is 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(Cc2ccc(F)c(F)c2)CC1C(=O)O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is FAMCYYYLXVRNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-11-2-1-8(5-12(11)16)6-17-4-3-9(13(18)19)10(7-17)14(20)21/h1-2,5,9-10H,3-4,6-7H2,(H,18,19)(H,20,21).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid?
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 299.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).