4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid

C14H18ClN3O4 — CID 87262071

IUPAC4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCN(C(=O)O)CC2)nc(Cl)c1C
InChIInChI=1S/C14H18ClN3O4/c1-3-22-13(19)10-8-11(16-12(15)9(10)2)17-4-6-18(7-5-17)14(20)21/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyJEWGLTDJIZZLHT-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.02
Rot. Bonds3

About 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid

4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid (PubChem CID 87262071) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid
PubChem CID87262071
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCN(C(=O)O)CC2)nc(Cl)c1C
InChIInChI=1S/C14H18ClN3O4/c1-3-22-13(19)10-8-11(16-12(15)9(10)2)17-4-6-18(7-5-17)14(20)21/h8H,3-7H2,1-2H3,(H,20,21)
InChIKeyJEWGLTDJIZZLHT-UHFFFAOYSA-N
XLogP2.02
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid (CID 87262071) is 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid is CCOC(=O)c1cc(N2CCN(C(=O)O)CC2)nc(Cl)c1C.
What is the InChIKey of 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid?
The InChIKey is JEWGLTDJIZZLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-3-22-13(19)10-8-11(16-12(15)9(10)2)17-4-6-18(7-5-17)14(20)21/h8H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid?
4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87262071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).