tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate

C21H28FN3O3 — CID 70915961

IUPACtert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(cc1F)C(C(C)(C)C#N)OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H28FN3O3/c1-13-15(22)11-14-16(24-13)21(27-17(14)20(5,6)12-23)7-9-25(10-8-21)18(26)28-19(2,3)4/h11,17H,7-10H2,1-6H3
InChIKeyNXKFHBRCFHQUGR-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.38
Rot. Bonds1

About tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate

tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate (PubChem CID 70915961) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
PubChem CID70915961
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(cc1F)C(C(C)(C)C#N)OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H28FN3O3/c1-13-15(22)11-14-16(24-13)21(27-17(14)20(5,6)12-23)7-9-25(10-8-21)18(26)28-19(2,3)4/h11,17H,7-10H2,1-6H3
InChIKeyNXKFHBRCFHQUGR-UHFFFAOYSA-N
XLogP4.38
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 58026194
tert-butyl 3-chloro-2-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane
CID 143435682
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
CID 178002085
CID 178002085
tert-butyl (7R)-3,7-dimethylspiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,4'-piperidine]-1'-carboxylate
CID 172575359
tert-butyl 3'-methyl-7'-methylidenespiro[piperidine-4,4'-pyrazolo[5,1-c][1,4]oxazine]-1-carboxylate
CID 172575282
tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl 5-chloro-1-methanimidoylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 169137990
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl 4-fluoro-4-[5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperidine-1-carboxylate
CID 172716585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate (CID 70915961) is tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate is Cc1nc2c(cc1F)C(C(C)(C)C#N)OC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
The InChIKey is NXKFHBRCFHQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-13-15(22)11-14-16(24-13)21(27-17(14)20(5,6)12-23)7-9-25(10-8-21)18(26)28-19(2,3)4/h11,17H,7-10H2,1-6H3.
What are the key properties of tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 70915961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).