5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid

C18H26N2O6 — CID 122121950

IUPAC5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H26N2O6/c1-11-5-13(17(21)22)10-20(9-11)18(23)19-8-12-6-15(25-3)16(26-4)7-14(12)24-2/h6-7,11,13H,5,8-10H2,1-4H3,(H,19,23)(H,21,22)
InChIKeySJYKWJDPCXAPIG-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.96
Rot. Bonds6

About 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122121950) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122121950
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H26N2O6/c1-11-5-13(17(21)22)10-20(9-11)18(23)19-8-12-6-15(25-3)16(26-4)7-14(12)24-2/h6-7,11,13H,5,8-10H2,1-4H3,(H,19,23)(H,21,22)
InChIKeySJYKWJDPCXAPIG-UHFFFAOYSA-N
XLogP1.96
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122072
1-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122341
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
1-[2-(2-methoxy-4-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123971
1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122368
1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122264
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233
1-[(2-cyclopentyloxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122322
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123293
1-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102647
1-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123924
1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123581

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122121950) is 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid is COc1cc(OC)c(OC)cc1CNC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SJYKWJDPCXAPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-11-5-13(17(21)22)10-20(9-11)18(23)19-8-12-6-15(25-3)16(26-4)7-14(12)24-2/h6-7,11,13H,5,8-10H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122121950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).