2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid

C17H21N3O4 — CID 68913144

IUPAC2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCCC(CC(=O)O)C2)nc1C
InChIInChI=1S/C17H21N3O4/c1-3-24-17(23)14-8-13(9-18)16(19-11(14)2)20-6-4-5-12(10-20)7-15(21)22/h8,12H,3-7,10H2,1-2H3,(H,21,22)
InChIKeyIVVKGZPNTUGQGO-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.13
Rot. Bonds5

About 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid

2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid (PubChem CID 68913144) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
PubChem CID68913144
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
SMILESCCOC(=O)c1cc(C#N)c(N2CCCC(CC(=O)O)C2)nc1C
InChIInChI=1S/C17H21N3O4/c1-3-24-17(23)14-8-13(9-18)16(19-11(14)2)20-6-4-5-12(10-20)7-15(21)22/h8,12H,3-7,10H2,1-2H3,(H,21,22)
InChIKeyIVVKGZPNTUGQGO-UHFFFAOYSA-N
XLogP2.13
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid (CID 68913144) is 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid is CCOC(=O)c1cc(C#N)c(N2CCCC(CC(=O)O)C2)nc1C.
What is the InChIKey of 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid?
The InChIKey is IVVKGZPNTUGQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-17(23)14-8-13(9-18)16(19-11(14)2)20-6-4-5-12(10-20)7-15(21)22/h8,12H,3-7,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid?
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 68913144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).