tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

C17H24ClN3O4 — CID 58229542

IUPACtert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24ClN3O4/c1-5-24-15(22)12-6-7-13(18)19-14(12)20-8-10-21(11-9-20)16(23)25-17(2,3)4/h6-7H,5,8-11H2,1-4H3
InChIKeyIURRJIWCMPFGFM-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 58229542) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID58229542
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Nametert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H24ClN3O4/c1-5-24-15(22)12-6-7-13(18)19-14(12)20-8-10-21(11-9-20)16(23)25-17(2,3)4/h6-7H,5,8-11H2,1-4H3
InChIKeyIURRJIWCMPFGFM-UHFFFAOYSA-N
XLogP2.97
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 177246070
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate
CID 161356736
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 167311278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (CID 58229542) is tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)c1ccc(Cl)nc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is IURRJIWCMPFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-5-24-15(22)12-6-7-13(18)19-14(12)20-8-10-21(11-9-20)16(23)25-17(2,3)4/h6-7H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 58229542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).