tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

C17H22ClFN2O2 — CID 164573214

IUPACtert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)CN(c1ccc(Cl)cc1F)C2
InChIInChI=1S/C17H22ClFN2O2/c1-16(2,3)23-15(22)20-7-6-17(9-20)10-21(11-17)14-5-4-12(18)8-13(14)19/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyNORAYVRZXQMTEN-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 164573214) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID164573214
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Nametert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)CN(c1ccc(Cl)cc1F)C2
InChIInChI=1S/C17H22ClFN2O2/c1-16(2,3)23-15(22)20-7-6-17(9-20)10-21(11-17)14-5-4-12(18)8-13(14)19/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyNORAYVRZXQMTEN-UHFFFAOYSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-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 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 24763454
tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 164720240
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 7-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 167463249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 164573214) is tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)CN(c1ccc(Cl)cc1F)C2.
What is the InChIKey of tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is NORAYVRZXQMTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-16(2,3)23-15(22)20-7-6-17(9-20)10-21(11-17)14-5-4-12(18)8-13(14)19/h4-5,8H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate?
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 340.83 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 164573214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).