1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid

C19H23NO3 — CID 5036000

IUPAC1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccco2)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C19H23NO3/c1-13-5-6-16(14(2)12-13)18(17-4-3-11-23-17)20-9-7-15(8-10-20)19(21)22/h3-6,11-12,15,18H,7-10H2,1-2H3,(H,21,22)
InChIKeyLTEKPZJDJQBSQJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.78
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid

1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 5036000) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID5036000
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(c2ccco2)N2CCC(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C19H23NO3/c1-13-5-6-16(14(2)12-13)18(17-4-3-11-23-17)20-9-7-15(8-10-20)19(21)22/h3-6,11-12,15,18H,7-10H2,1-2H3,(H,21,22)
InChIKeyLTEKPZJDJQBSQJ-UHFFFAOYSA-N
XLogP3.78
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3876108
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241868
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3514597
1-[(2,4-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4241880
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750
1-[(3,5-dimethylphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4043880
1-[(3-ethoxy-4-methoxyphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 3877248
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[(2-methylphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 5136944
1-[(3-chlorophenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4254480

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid (CID 5036000) is 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid is Cc1ccc(C(c2ccco2)N2CCC(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is LTEKPZJDJQBSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13-5-6-16(14(2)12-13)18(17-4-3-11-23-17)20-9-7-15(8-10-20)19(21)22/h3-6,11-12,15,18H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5036000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).