tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

C20H28BrNO3 — CID 163218722

IUPACtert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1cc(Br)cc(C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C20H28BrNO3/c1-19(2,3)25-18(23)22-7-5-20(6-8-22)12-15(13-20)14-9-16(21)11-17(10-14)24-4/h9-11,15H,5-8,12-13H2,1-4H3
InChIKeyFMNTWMSLURGENJ-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 163218722) has the molecular formula C20H28BrNO3 and a molecular weight of 410.35 g/mol. Its IUPAC name is tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID163218722
Molecular FormulaC20H28BrNO3
Molecular Weight410.35 g/mol
Exact Mass409.13
IUPAC Nametert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOc1cc(Br)cc(C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1
InChIInChI=1S/C20H28BrNO3/c1-19(2,3)25-18(23)22-7-5-20(6-8-22)12-15(13-20)14-9-16(21)11-17(10-14)24-4/h9-11,15H,5-8,12-13H2,1-4H3
InChIKeyFMNTWMSLURGENJ-UHFFFAOYSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 2-(5-tert-butyl-2-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864591
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 2-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178050983
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 6-bromo-8-methoxyspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125229
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 4-(4-bromo-2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 164719703
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 163218722) is tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is COc1cc(Br)cc(C2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1.
What is the InChIKey of tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is FMNTWMSLURGENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO3/c1-19(2,3)25-18(23)22-7-5-20(6-8-22)12-15(13-20)14-9-16(21)11-17(10-14)24-4/h9-11,15H,5-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 410.35 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 163218722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).