tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate

C21H30BrClN2O2 — CID 172574070

IUPACtert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc(Cl)c(CNC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c(Br)c1
InChIInChI=1S/C21H30BrClN2O2/c1-14-9-17(22)16(18(23)10-14)11-24-15-5-7-21(8-6-15)12-25(13-21)19(26)27-20(2,3)4/h9-10,15,24H,5-8,11-13H2,1-4H3
InChIKeyCODVWOKSTUZGQW-UHFFFAOYSA-N
MW457.84 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 172574070) has the molecular formula C21H30BrClN2O2 and a molecular weight of 457.84 g/mol. Its IUPAC name is tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID172574070
Molecular FormulaC21H30BrClN2O2
Molecular Weight457.84 g/mol
Exact Mass456.12
IUPAC Nametert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCc1cc(Cl)c(CNC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c(Br)c1
InChIInChI=1S/C21H30BrClN2O2/c1-14-9-17(22)16(18(23)10-14)11-24-15-5-7-21(8-6-15)12-25(13-21)19(26)27-20(2,3)4/h9-10,15,24H,5-8,11-13H2,1-4H3
InChIKeyCODVWOKSTUZGQW-UHFFFAOYSA-N
XLogP5.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.84
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103527151
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
tert-butyl 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107255053
tert-butyl 7-methoxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 144515725
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-[(3-chloro-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241821
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate (CID 172574070) is tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate is Cc1cc(Cl)c(CNC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c(Br)c1.
What is the InChIKey of tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CODVWOKSTUZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrClN2O2/c1-14-9-17(22)16(18(23)10-14)11-24-15-5-7-21(8-6-15)12-25(13-21)19(26)27-20(2,3)4/h9-10,15,24H,5-8,11-13H2,1-4H3.
What are the key properties of tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 457.84 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-bromo-6-chloro-4-methylphenyl)methylamino]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 172574070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).