1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid

C16H21F2NO3 — CID 122035621

IUPAC1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)CC2)c(OC(F)F)cc1C
InChIInChI=1S/C16H21F2NO3/c1-10-7-13(14(8-11(10)2)22-16(17)18)9-19-5-3-12(4-6-19)15(20)21/h7-8,12,16H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyRPAJPJJMIDBNBM-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.20
Rot. Bonds5

About 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid

1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 122035621) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
PubChem CID122035621
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc(CN2CCC(C(=O)O)CC2)c(OC(F)F)cc1C
InChIInChI=1S/C16H21F2NO3/c1-10-7-13(14(8-11(10)2)22-16(17)18)9-19-5-3-12(4-6-19)15(20)21/h7-8,12,16H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyRPAJPJJMIDBNBM-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4015616
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4001702
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
(3R)-1-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]pyrrolidine-3-carboxamide
CID 97252909
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
CID 119166793
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
methyl 1-[[2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112730646

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid (CID 122035621) is 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid is Cc1cc(CN2CCC(C(=O)O)CC2)c(OC(F)F)cc1C.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is RPAJPJJMIDBNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10-7-13(14(8-11(10)2)22-16(17)18)9-19-5-3-12(4-6-19)15(20)21/h7-8,12,16H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid?
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122035621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).