1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate

C23H29N3O5 — CID 126638024

IUPAC1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate
SMILESCCn1c(C(=O)OC)cc2c1-c1ccncc1OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H29N3O5/c1-6-26-17(20(27)29-5)13-16-19(26)15-7-10-24-14-18(15)30-23(16)8-11-25(12-9-23)21(28)31-22(2,3)4/h7,10,13-14H,6,8-9,11-12H2,1-5H3
InChIKeyJEHXFDOHQGPYIJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.98
Rot. Bonds2

About 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate

1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate (PubChem CID 126638024) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate
PubChem CID126638024
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate
SMILESCCn1c(C(=O)OC)cc2c1-c1ccncc1OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H29N3O5/c1-6-26-17(20(27)29-5)13-16-19(26)15-7-10-24-14-18(15)30-23(16)8-11-25(12-9-23)21(28)31-22(2,3)4/h7,10,13-14H,6,8-9,11-12H2,1-5H3
InChIKeyJEHXFDOHQGPYIJ-UHFFFAOYSA-N
XLogP3.98
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate with MolForge

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Related Compounds

3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-4-carboxamide
CID 126638329
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
methyl 3-benzyl-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
CID 126638068
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 3-(ethoxymethylidene)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 76827982
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
tert-butyl 3-oxospiro[furo[2,3-b]pyridine-2,4'-piperidine]-1'-carboxylate
CID 142434085
tert-butyl (1R,6R)-6-pyridin-3-yl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124848069
1-O'-tert-butyl 1-O-methyl spiro[3H-naphthalene-4,4'-piperidine]-1,1'-dicarboxylate
CID 59600625
tert-butyl 4-ethyl-4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
CID 139332288
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate (CID 126638024) is 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate is CCn1c(C(=O)OC)cc2c1-c1ccncc1OC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate?
The InChIKey is JEHXFDOHQGPYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-6-26-17(20(27)29-5)13-16-19(26)15-7-10-24-14-18(15)30-23(16)8-11-25(12-9-23)21(28)31-22(2,3)4/h7,10,13-14H,6,8-9,11-12H2,1-5H3.
What are the key properties of 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate?
1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 4-O-methyl 3-ethylspiro[8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-7,4'-piperidine]-1',4-dicarboxylate is sourced from PubChem (CID 126638024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).