1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid

C15H19ClN2O4S — CID 68597750

IUPAC1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1SC
InChIInChI=1S/C15H19ClN2O4S/c1-3-22-15(21)10-8-11(16)12(17-13(10)23-2)18-6-4-9(5-7-18)14(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyBKOWYNOENPGZJV-UHFFFAOYSA-N
MW358.85 g/mol
LogP2.93
Rot. Bonds5

About 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid

1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 68597750) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid
PubChem CID68597750
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1SC
InChIInChI=1S/C15H19ClN2O4S/c1-3-22-15(21)10-8-11(16)12(17-13(10)23-2)18-6-4-9(5-7-18)14(19)20/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyBKOWYNOENPGZJV-UHFFFAOYSA-N
XLogP2.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate
CID 25165035
1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 68597873
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
1-(2-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 122068242
1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
ethyl 6-(4-aminopiperidin-1-yl)-5-chloropyridine-3-carboxylate;dihydrochloride
CID 68842869
1-(3-ethoxycarbonyl-6-fluoro-8-methylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047475
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 80758601
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047467
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 2-(4-aminopiperidin-1-yl)-3-cyano-6-methylpyridine-4-carboxylate
CID 69361208

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid (CID 68597750) is 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid is CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)O)CC2)nc1SC.
What is the InChIKey of 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is BKOWYNOENPGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-3-22-15(21)10-8-11(16)12(17-13(10)23-2)18-6-4-9(5-7-18)14(19)20/h8-9H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid?
1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 358.85 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 68597750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).