tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate

C14H17NO3 — CID 134848644

IUPACtert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C2OC21C
InChIInChI=1S/C14H17NO3/c1-13(2,3)18-12(16)15-10-8-6-5-7-9(10)11-14(15,4)17-11/h5-8,11H,1-4H3
InChIKeyQCJCNXFEUBMEHS-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.23
Rot. Bonds

About tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate

tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate (PubChem CID 134848644) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate
PubChem CID134848644
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2C2OC21C
InChIInChI=1S/C14H17NO3/c1-13(2,3)18-12(16)15-10-8-6-5-7-9(10)11-14(15,4)17-11/h5-8,11H,1-4H3
InChIKeyQCJCNXFEUBMEHS-UHFFFAOYSA-N
XLogP3.23
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate (CID 134848644) is tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2C2OC21C.
What is the InChIKey of tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate?
The InChIKey is QCJCNXFEUBMEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2,3)18-12(16)15-10-8-6-5-7-9(10)11-14(15,4)17-11/h5-8,11H,1-4H3.
What are the key properties of tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate?
tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1a-methyl-6bH-oxireno[2,3-b]indole-2-carboxylate is sourced from PubChem (CID 134848644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).