tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C32H40FN3O4 — CID 59433302

IUPACtert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OCc3ccccc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C32H40FN3O4/c1-31(2,3)40-29(37)35-21-32(27-17-23(33)9-12-28(27)35)13-15-34(16-14-32)26-18-24-10-11-25(19-26)36(24)30(38)39-20-22-7-5-4-6-8-22/h4-9,12,17,24-26H,10-11,13-16,18-21H2,1-3H3
InChIKeyPYKCSUSNTWFGJD-UHFFFAOYSA-N
MW549.69 g/mol
LogP6.25
Rot. Bonds3

About tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate

tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 59433302) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID59433302
Molecular FormulaC32H40FN3O4
Molecular Weight549.69 g/mol
Exact Mass549.30
IUPAC Nametert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OCc3ccccc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C32H40FN3O4/c1-31(2,3)40-29(37)35-21-32(27-17-23(33)9-12-28(27)35)13-15-34(16-14-32)26-18-24-10-11-25(19-26)36(24)30(38)39-20-22-7-5-4-6-8-22/h4-9,12,17,24-26H,10-11,13-16,18-21H2,1-3H3
InChIKeyPYKCSUSNTWFGJD-UHFFFAOYSA-N
XLogP6.25
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 59433302) is tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OCc3ccccc3)CC2)c2cc(F)ccc21.
What is the InChIKey of tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is PYKCSUSNTWFGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-31(2,3)40-29(37)35-21-32(27-17-23(33)9-12-28(27)35)13-15-34(16-14-32)26-18-24-10-11-25(19-26)36(24)30(38)39-20-22-7-5-4-6-8-22/h4-9,12,17,24-26H,10-11,13-16,18-21H2,1-3H3.
What are the key properties of tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 549.69 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 59433302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).