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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Related Compounds

tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
CID 174618782
ethyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877548
4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid
CID 18381517
ethyl 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 1481937
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
CID 118063077
ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate
CID 55641823
ethyl 4-[2-(diethylamino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923272
4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
CID 142786054
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
ethyl 6-pyrrolidin-1-yl-1H-pyrazolo[5,4-b]pyridine-4-carboxylate
CID 166306315
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid
CID 129098059

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).