tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate

C18H28ClN3O4 — CID 174618782

IUPACtert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
SMILESCC(C)(C)OC=O.CCOC(=O)c1cc(N2CCNCC2)nc(Cl)c1C
InChIInChI=1S/C13H18ClN3O2.C5H10O2/c1-3-19-13(18)10-8-11(16-12(14)9(10)2)17-6-4-15-5-7-17;1-5(2,3)7-4-6/h8,15H,3-7H2,1-2H3;4H,1-3H3
InChIKeyASEPZOXWFVNJDS-UHFFFAOYSA-N
MW385.89 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate

tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate (PubChem CID 174618782) has the molecular formula C18H28ClN3O4 and a molecular weight of 385.89 g/mol. Its IUPAC name is tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
PubChem CID174618782
Molecular FormulaC18H28ClN3O4
Molecular Weight385.89 g/mol
Exact Mass385.18
IUPAC Nametert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate
SMILESCC(C)(C)OC=O.CCOC(=O)c1cc(N2CCNCC2)nc(Cl)c1C
InChIInChI=1S/C13H18ClN3O2.C5H10O2/c1-3-19-13(18)10-8-11(16-12(14)9(10)2)17-6-4-15-5-7-17;1-5(2,3)7-4-6/h8,15H,3-7H2,1-2H3;4H,1-3H3
InChIKeyASEPZOXWFVNJDS-UHFFFAOYSA-N
XLogP2.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate?
The IUPAC name of tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate (CID 174618782) is tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate.
What is the SMILES notation for tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate?
The canonical SMILES for tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate is CC(C)(C)OC=O.CCOC(=O)c1cc(N2CCNCC2)nc(Cl)c1C.
What is the InChIKey of tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate?
The InChIKey is ASEPZOXWFVNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2.C5H10O2/c1-3-19-13(18)10-8-11(16-12(14)9(10)2)17-6-4-15-5-7-17;1-5(2,3)7-4-6/h8,15H,3-7H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate?
tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethyl 2-chloro-3-methyl-6-piperazin-1-ylpyridine-4-carboxylate is sourced from PubChem (CID 174618782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).