tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate

C16H20N2O2 — CID 58548470

IUPACtert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2=Nc3ccccc3C2)C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-12(10-18)14-8-11-6-4-5-7-13(11)17-14/h4-7,12H,8-10H2,1-3H3
InChIKeyCVKOVTCALQQOGN-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate

tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate (PubChem CID 58548470) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate
PubChem CID58548470
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2=Nc3ccccc3C2)C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-12(10-18)14-8-11-6-4-5-7-13(11)17-14/h4-7,12H,8-10H2,1-3H3
InChIKeyCVKOVTCALQQOGN-UHFFFAOYSA-N
XLogP3.18
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate (CID 58548470) is tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2=Nc3ccccc3C2)C1.
What is the InChIKey of tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate?
The InChIKey is CVKOVTCALQQOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-12(10-18)14-8-11-6-4-5-7-13(11)17-14/h4-7,12H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate?
tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3H-indol-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 58548470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).