tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C26H37N3O4 — CID 118573030

IUPACtert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCCOC(=O)c1cc2ccccn2c1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H37N3O4/c1-5-32-23(30)21-18-20-8-6-7-13-29(20)22(21)19-27-14-9-26(10-15-27)11-16-28(17-12-26)24(31)33-25(2,3)4/h6-8,13,18H,5,9-12,14-17,19H2,1-4H3
InChIKeyLHQUMEXZIQJUNQ-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 118573030) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID118573030
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCCOC(=O)c1cc2ccccn2c1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C26H37N3O4/c1-5-32-23(30)21-18-20-8-6-7-13-29(20)22(21)19-27-14-9-26(10-15-27)11-16-28(17-12-26)24(31)33-25(2,3)4/h6-8,13,18H,5,9-12,14-17,19H2,1-4H3
InChIKeyLHQUMEXZIQJUNQ-UHFFFAOYSA-N
XLogP4.73
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 144980060
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
ethyl 4-oxoquinolizine-3-carboxylate
CID 4615166
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-(3-ethoxycarbonyl-1-benzofuran-6-yl)piperazine-1-carboxylate
CID 177180159
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118043082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 118573030) is tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CCOC(=O)c1cc2ccccn2c1CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is LHQUMEXZIQJUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-5-32-23(30)21-18-20-8-6-7-13-29(20)22(21)19-27-14-9-26(10-15-27)11-16-28(17-12-26)24(31)33-25(2,3)4/h6-8,13,18H,5,9-12,14-17,19H2,1-4H3.
What are the key properties of tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[(2-ethoxycarbonylindolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 118573030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).