tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate

C22H28BrN5O5 — CID 177161666

IUPACtert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1)C1CC21
InChIInChI=1S/C22H28BrN5O5/c1-5-32-14(29)11-27-16-12-10-13(12)22(15(16)17(30)28-19(27)24-18(23)25-28)6-8-26(9-7-22)20(31)33-21(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyNQELULBCUORYJM-UHFFFAOYSA-N
MW522.40 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate

tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate (PubChem CID 177161666) has the molecular formula C22H28BrN5O5 and a molecular weight of 522.40 g/mol. Its IUPAC name is tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
PubChem CID177161666
Molecular FormulaC22H28BrN5O5
Molecular Weight522.40 g/mol
Exact Mass521.13
IUPAC Nametert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1)C1CC21
InChIInChI=1S/C22H28BrN5O5/c1-5-32-14(29)11-27-16-12-10-13(12)22(15(16)17(30)28-19(27)24-18(23)25-28)6-8-26(9-7-22)20(31)33-21(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyNQELULBCUORYJM-UHFFFAOYSA-N
XLogP2.60
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176830097
tert-butyl (10S,12R)-5-bromo-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176829595
tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
CID 176829952
tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
CID 177162744
tert-butyl 11-bromo-3'-fluoro-6-methyl-8-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162310
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 177160034
tert-butyl 11-(dimethylamino)-2-(2-ethoxy-2-oxoethyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108233
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 165456985
tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994297
tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140659
1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate (CID 177161666) is tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate is CCOC(=O)Cn1c2c(c(=O)n3nc(Br)nc13)C1(CCN(C(=O)OC(C)(C)C)CC1)C1CC21.
What is the InChIKey of tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
The InChIKey is NQELULBCUORYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O5/c1-5-32-14(29)11-27-16-12-10-13(12)22(15(16)17(30)28-19(27)24-18(23)25-28)6-8-26(9-7-22)20(31)33-21(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate has a molecular weight of 522.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177161666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).