tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate

C20H25F3N2O3 — CID 18449412

IUPACtert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2ccccc21
InChIInChI=1S/C20H25F3N2O3/c1-18(2,3)28-16(26)12-25-15-7-5-4-6-14(15)19(17(25)27)8-10-24(11-9-19)13-20(21,22)23/h4-7H,8-13H2,1-3H3
InChIKeyMTZHRAPRXPGHDU-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate

tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate (PubChem CID 18449412) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate
PubChem CID18449412
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2ccccc21
InChIInChI=1S/C20H25F3N2O3/c1-18(2,3)28-16(26)12-25-15-7-5-4-6-14(15)19(17(25)27)8-10-24(11-9-19)13-20(21,22)23/h4-7H,8-13H2,1-3H3
InChIKeyMTZHRAPRXPGHDU-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate (CID 18449412) is tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)C2(CCN(CC(F)(F)F)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate?
The InChIKey is MTZHRAPRXPGHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-18(2,3)28-16(26)12-25-15-7-5-4-6-14(15)19(17(25)27)8-10-24(11-9-19)13-20(21,22)23/h4-7H,8-13H2,1-3H3.
What are the key properties of tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate?
tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate has a molecular weight of 398.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-1'-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-1-yl]acetate is sourced from PubChem (CID 18449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).