tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate

C21H30N2O4 — CID 91439097

IUPACtert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate
SMILESCC(=O)OCCN1CC2(CCNCC2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H30N2O4/c1-15(24)26-12-11-23-14-21(7-9-22-10-8-21)17-13-16(5-6-18(17)23)19(25)27-20(2,3)4/h5-6,13,22H,7-12,14H2,1-4H3
InChIKeyQETMSYSTAYTFDO-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate

tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate (PubChem CID 91439097) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate
PubChem CID91439097
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate
SMILESCC(=O)OCCN1CC2(CCNCC2)c2cc(C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H30N2O4/c1-15(24)26-12-11-23-14-21(7-9-22-10-8-21)17-13-16(5-6-18(17)23)19(25)27-20(2,3)4/h5-6,13,22H,7-12,14H2,1-4H3
InChIKeyQETMSYSTAYTFDO-UHFFFAOYSA-N
XLogP2.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate?
The IUPAC name of tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate (CID 91439097) is tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate?
The canonical SMILES for tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate is CC(=O)OCCN1CC2(CCNCC2)c2cc(C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate?
The InChIKey is QETMSYSTAYTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(24)26-12-11-23-14-21(7-9-22-10-8-21)17-13-16(5-6-18(17)23)19(25)27-20(2,3)4/h5-6,13,22H,7-12,14H2,1-4H3.
What are the key properties of tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate?
tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-acetyloxyethyl)spiro[2H-indole-3,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 91439097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).