tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate

C16H22ClN3O4 — CID 165438967

IUPACtert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(C(=O)OCCl)c2)CC1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(22)20-8-6-19(7-9-20)12-4-5-18-13(10-12)14(21)23-11-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyXDHJHTFKGUCZCV-UHFFFAOYSA-N
MW355.82 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 165438967) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
PubChem CID165438967
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Nametert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(C(=O)OCCl)c2)CC1
InChIInChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(22)20-8-6-19(7-9-20)12-4-5-18-13(10-12)14(21)23-11-17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyXDHJHTFKGUCZCV-UHFFFAOYSA-N
XLogP2.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylate
CID 170316332
tert-butyl 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 170625846
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate (CID 165438967) is tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(C(=O)OCCl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XDHJHTFKGUCZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-16(2,3)24-15(22)20-8-6-19(7-9-20)12-4-5-18-13(10-12)14(21)23-11-17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 165438967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).