1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid

C15H19F2NO3 — CID 122121437

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccccc2OC(F)F)C1
InChIInChI=1S/C15H19F2NO3/c1-10-6-12(14(19)20)9-18(7-10)8-11-4-2-3-5-13(11)21-15(16)17/h2-5,10,12,15H,6-9H2,1H3,(H,19,20)
InChIKeyKJUMSMCIAXDCIS-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.83
Rot. Bonds5

About 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121437) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121437
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccccc2OC(F)F)C1
InChIInChI=1S/C15H19F2NO3/c1-10-6-12(14(19)20)9-18(7-10)8-11-4-2-3-5-13(11)21-15(16)17/h2-5,10,12,15H,6-9H2,1H3,(H,19,20)
InChIKeyKJUMSMCIAXDCIS-UHFFFAOYSA-N
XLogP2.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125433
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443
1-[[2-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351798
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
1-[[2-(difluoromethoxy)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56822095
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
1-(2,2-diphenylethyl)-5-methylpiperidine-3-carboxylic acid
CID 122125184
1-[(2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848340
1-[2-[2-(difluoromethoxy)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354951
2-[1-[[2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]acetic acid
CID 62688742

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid (CID 122121437) is 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KJUMSMCIAXDCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-10-6-12(14(19)20)9-18(7-10)8-11-4-2-3-5-13(11)21-15(16)17/h2-5,10,12,15H,6-9H2,1H3,(H,19,20).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).