tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate

C20H27FN2O2 — CID 59004058

IUPACtert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESC=CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccc(F)cc12
InChIInChI=1S/C20H27FN2O2/c1-5-10-22-11-8-20(9-12-22)14-23(18(24)25-19(2,3)4)17-7-6-15(21)13-16(17)20/h5-7,13H,1,8-12,14H2,2-4H3
InChIKeyKEOIOUSWBUQGLU-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate

tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 59004058) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID59004058
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Nametert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESC=CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccc(F)cc12
InChIInChI=1S/C20H27FN2O2/c1-5-10-22-11-8-20(9-12-22)14-23(18(24)25-19(2,3)4)17-7-6-15(21)13-16(17)20/h5-7,13H,1,8-12,14H2,2-4H3
InChIKeyKEOIOUSWBUQGLU-UHFFFAOYSA-N
XLogP4.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 59004058) is tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate is C=CCN1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccc(F)cc12.
What is the InChIKey of tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is KEOIOUSWBUQGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-5-10-22-11-8-20(9-12-22)14-23(18(24)25-19(2,3)4)17-7-6-15(21)13-16(17)20/h5-7,13H,1,8-12,14H2,2-4H3.
What are the key properties of tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate?
tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 59004058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).