1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid

C14H17ClFNO2 — CID 114454983

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H17ClFNO2/c1-14(13(18)19)4-2-3-5-17(14)9-10-6-11(15)8-12(16)7-10/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyIQGOGZXXSHJDCA-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.31
Rot. Bonds3

About 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid

1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 114454983) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID114454983
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H17ClFNO2/c1-14(13(18)19)4-2-3-5-17(14)9-10-6-11(15)8-12(16)7-10/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyIQGOGZXXSHJDCA-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851
2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598930
1-[(3-chloro-4-pyridinyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 113431096
2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 104599147
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 102845210
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-benzyl-2-methylpiperidine-2-carboxylate
CID 71434868
1-[(4-cyclopropylphenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 79976831
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid (CID 114454983) is 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is IQGOGZXXSHJDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-14(13(18)19)4-2-3-5-17(14)9-10-6-11(15)8-12(16)7-10/h6-8H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114454983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).