3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid

C13H17N3O4 — CID 107877070

IUPAC3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCCOC(=O)N1CCN(c2cnccc2C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(19)16-7-5-15(6-8-16)11-9-14-4-3-10(11)12(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyUMDRXYMKPRKUBI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.06
Rot. Bonds3

About 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid

3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid (PubChem CID 107877070) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid
PubChem CID107877070
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCCOC(=O)N1CCN(c2cnccc2C(=O)O)CC1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(19)16-7-5-15(6-8-16)11-9-14-4-3-10(11)12(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyUMDRXYMKPRKUBI-UHFFFAOYSA-N
XLogP1.06
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid
CID 113269749
ethyl 4-(3-piperidin-1-ylsulfonyl-4-pyridinyl)piperazine-1-carboxylate
CID 1214448
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
5-amino-2-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 98032415
3-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-4-carboxylic acid
CID 105062780
2-methylpropyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447737
3-(3-azaspiro[5.5]undecan-3-yl)pyridine-4-carboxylic acid
CID 114288647
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid (CID 107877070) is 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid is CCOC(=O)N1CCN(c2cnccc2C(=O)O)CC1.
What is the InChIKey of 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is UMDRXYMKPRKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(19)16-7-5-15(6-8-16)11-9-14-4-3-10(11)12(17)18/h3-4,9H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid?
3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonylpiperazin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 107877070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).