tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C22H31BrN2O3 — CID 139534423

IUPACtert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C22H31BrN2O3/c1-21(2,3)28-20(27)25-14-10-22(11-15-25)8-12-24(13-9-22)19(26)16-17-4-6-18(23)7-5-17/h4-7H,8-16H2,1-3H3
InChIKeyABUGZPNCDFGTOU-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 139534423) has the molecular formula C22H31BrN2O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID139534423
Molecular FormulaC22H31BrN2O3
Molecular Weight451.41 g/mol
Exact Mass450.15
IUPAC Nametert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C22H31BrN2O3/c1-21(2,3)28-20(27)25-14-10-22(11-15-25)8-12-24(13-9-22)19(26)16-17-4-6-18(23)7-5-17/h4-7H,8-16H2,1-3H3
InChIKeyABUGZPNCDFGTOU-UHFFFAOYSA-N
XLogP4.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-(4-bromophenyl)ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176549771
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-[2-(5-bromo-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 169488557
tert-butyl (3S)-3-amino-3-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 122687772
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-(2-naphthalen-2-ylacetyl)piperazine-1-carboxylate
CID 140993282
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
tert-butyl 9-(2-cyanoacetyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 122145688
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 139534423) is tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)Cc3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is ABUGZPNCDFGTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O3/c1-21(2,3)28-20(27)25-14-10-22(11-15-25)8-12-24(13-9-22)19(26)16-17-4-6-18(23)7-5-17/h4-7H,8-16H2,1-3H3.
What are the key properties of tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 451.41 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 139534423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).