tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate

C22H31N3O3 — CID 171104303

IUPACtert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)C2(CCCCC2)C(=O)N3)CC1
InChIInChI=1S/C22H31N3O3/c1-21(2,3)28-20(27)25-13-9-15(10-14-25)16-7-8-17-18(23-16)22(19(26)24-17)11-5-4-6-12-22/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,26)
InChIKeyAMBIYJZONGEVSS-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate

tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate (PubChem CID 171104303) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate
PubChem CID171104303
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Nametert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)C2(CCCCC2)C(=O)N3)CC1
InChIInChI=1S/C22H31N3O3/c1-21(2,3)28-20(27)25-13-9-15(10-14-25)16-7-8-17-18(23-16)22(19(26)24-17)11-5-4-6-12-22/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,26)
InChIKeyAMBIYJZONGEVSS-UHFFFAOYSA-N
XLogP4.35
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidine-1-carboxylate
CID 171104527
tert-butyl 4-[1'-(3-chloro-2-cyanophenyl)-2'-oxospiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]piperidine-1-carboxylate
CID 174316769
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-[5-(hydroxymethyl)-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960889
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-12-yl)piperidine-1-carboxylate
CID 172734009
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 2-cyclopropylspiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 167048064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate (CID 171104303) is tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(n2)C2(CCCCC2)C(=O)N3)CC1.
What is the InChIKey of tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate?
The InChIKey is AMBIYJZONGEVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-21(2,3)28-20(27)25-13-9-15(10-14-25)16-7-8-17-18(23-16)22(19(26)24-17)11-5-4-6-12-22/h7-8,15H,4-6,9-14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxospiro[1H-pyrrolo[3,2-b]pyridine-3,1'-cyclohexane]-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171104303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).