tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C18H24BrClN2O2 — CID 172654272

IUPACtert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC12CC2
InChIInChI=1S/C18H24BrClN2O2/c1-17(2,3)24-16(23)22-9-8-21(12-18(22)6-7-18)11-13-4-5-14(20)10-15(13)19/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyKWFMDPLVVFPMFF-UHFFFAOYSA-N
MW415.76 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 172654272) has the molecular formula C18H24BrClN2O2 and a molecular weight of 415.76 g/mol. Its IUPAC name is tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID172654272
Molecular FormulaC18H24BrClN2O2
Molecular Weight415.76 g/mol
Exact Mass414.07
IUPAC Nametert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC12CC2
InChIInChI=1S/C18H24BrClN2O2/c1-17(2,3)24-16(23)22-9-8-21(12-18(22)6-7-18)11-13-4-5-14(20)10-15(13)19/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyKWFMDPLVVFPMFF-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.76
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[[4-bromo-2-(cyclopropylmethoxy)phenyl]methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654334
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate
CID 121247963
tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 166688500
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
tert-butyl 7-chloro-1-methylspiro[3,4-dihydro-2H-1-benzazepine-5,2'-azetidine]-1'-carboxylate
CID 170250616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 172654272) is tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC12CC2.
What is the InChIKey of tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is KWFMDPLVVFPMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrClN2O2/c1-17(2,3)24-16(23)22-9-8-21(12-18(22)6-7-18)11-13-4-5-14(20)10-15(13)19/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 415.76 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 172654272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).