tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate

C21H30BrNO3 — CID 170529733

IUPACtert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1c(Br)cccc1O[C@@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C21H30BrNO3/c1-15-17(22)6-5-7-18(15)25-16-8-9-21(14-16)10-12-23(13-11-21)19(24)26-20(2,3)4/h5-7,16H,8-14H2,1-4H3/t16-/m1/s1
InChIKeyCVEMDHIMDUUOMP-MRXNPFEDSA-N
MW424.38 g/mol
LogP5.71
Rot. Bonds2

About tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 170529733) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID170529733
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Nametert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1c(Br)cccc1O[C@@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C21H30BrNO3/c1-15-17(22)6-5-7-18(15)25-16-8-9-21(14-16)10-12-23(13-11-21)19(24)26-20(2,3)4/h5-7,16H,8-14H2,1-4H3/t16-/m1/s1
InChIKeyCVEMDHIMDUUOMP-MRXNPFEDSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
CID 170321806
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl 1-amino-4-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 131664474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate (CID 170529733) is tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate is Cc1c(Br)cccc1O[C@@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is CVEMDHIMDUUOMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30BrNO3/c1-15-17(22)6-5-7-18(15)25-16-8-9-21(14-16)10-12-23(13-11-21)19(24)26-20(2,3)4/h5-7,16H,8-14H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 170529733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).