1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid

C16H19N3O4 — CID 68918085

IUPAC1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1C
InChIInChI=1S/C16H19N3O4/c1-3-23-16(22)13-8-12(9-17)14(18-10(13)2)19-6-4-11(5-7-19)15(20)21/h8,11H,3-7H2,1-2H3,(H,20,21)
InChIKeyJPDCHUPRIIGKND-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.74
Rot. Bonds4

About 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid

1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid (PubChem CID 68918085) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
PubChem CID68918085
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1C
InChIInChI=1S/C16H19N3O4/c1-3-23-16(22)13-8-12(9-17)14(18-10(13)2)19-6-4-11(5-7-19)15(20)21/h8,11H,3-7H2,1-2H3,(H,20,21)
InChIKeyJPDCHUPRIIGKND-UHFFFAOYSA-N
XLogP1.74
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]piperidine-4-carboxylic acid
CID 86621587
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
ethyl 5-cyano-2-methyl-6-[4-[(2-phenylacetyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24831204
sodium [1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carbonyl]-[(4-cyanophenyl)methylsulfonyl]azanide
CID 140532918
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 68597873
CID 87817671
CID 87817671
ethyl 6-[4-[(4-chlorophenyl)sulfonylcarbamoylamino]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 68913927
propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 141166083
1-(3-cyano-6-methyl-5-propan-2-yloxycarbonyl-2-pyridinyl)piperidine-4-carboxylic acid;propan-2-yl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 69299841
ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 24751015

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid (CID 68918085) is 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1C.
What is the InChIKey of 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
The InChIKey is JPDCHUPRIIGKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-3-23-16(22)13-8-12(9-17)14(18-10(13)2)19-6-4-11(5-7-19)15(20)21/h8,11H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid?
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 68918085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).