tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate

C15H21NO4 — CID 70841038

IUPACtert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate
SMILESCC(=O)OC1=CCCC2=C1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h7H,5-6,8-9H2,1-4H3
InChIKeyVOJWWNQPQYADIO-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate

tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate (PubChem CID 70841038) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate
PubChem CID70841038
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nametert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate
SMILESCC(=O)OC1=CCCC2=C1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H21NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h7H,5-6,8-9H2,1-4H3
InChIKeyVOJWWNQPQYADIO-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate?
The IUPAC name of tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate (CID 70841038) is tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate is CC(=O)OC1=CCCC2=C1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate?
The InChIKey is VOJWWNQPQYADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate?
tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-2,3,6,7-tetrahydroindole-1-carboxylate is sourced from PubChem (CID 70841038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).