1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid

C17H22N2O5 — CID 122091208

IUPAC1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)N2CCC(C(=O)O)CC2)c(C)cc1C
InChIInChI=1S/C17H22N2O5/c1-10-8-11(2)14(9-13(10)16(22)24-3)18-17(23)19-6-4-12(5-7-19)15(20)21/h8-9,12H,4-7H2,1-3H3,(H,18,23)(H,20,21)
InChIKeyPCNGIKKACSUBKW-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.42
Rot. Bonds3

About 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid

1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122091208) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122091208
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)N2CCC(C(=O)O)CC2)c(C)cc1C
InChIInChI=1S/C17H22N2O5/c1-10-8-11(2)14(9-13(10)16(22)24-3)18-17(23)19-6-4-12(5-7-19)15(20)21/h8-9,12H,4-7H2,1-3H3,(H,18,23)(H,20,21)
InChIKeyPCNGIKKACSUBKW-UHFFFAOYSA-N
XLogP2.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[(4-tert-butylsulfanyl-2-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122078793
1-[(4-bromo-2-methoxy-6-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122077474
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
1-[(2-methoxy-4-phenoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087465
1-[(2-cyano-3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 107799995
1-[(4-methoxycarbonyl-3-methylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102328
1-[(5-tert-butyl-3-methoxycarbonylthiophen-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122084658
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid (CID 122091208) is 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid is COC(=O)c1cc(NC(=O)N2CCC(C(=O)O)CC2)c(C)cc1C.
What is the InChIKey of 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is PCNGIKKACSUBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-10-8-11(2)14(9-13(10)16(22)24-3)18-17(23)19-6-4-12(5-7-19)15(20)21/h8-9,12H,4-7H2,1-3H3,(H,18,23)(H,20,21).
What are the key properties of 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122091208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).