tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate

C16H18F3NO3 — CID 170628703

IUPACtert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(C(F)(F)F)c2CC12COC2
InChIInChI=1S/C16H18F3NO3/c1-14(2,3)23-13(21)20-12-6-4-5-11(16(17,18)19)10(12)7-15(20)8-22-9-15/h4-6H,7-9H2,1-3H3
InChIKeyLNMLUXNNVVUMHH-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.77
Rot. Bonds

About tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate

tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate (PubChem CID 170628703) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate
PubChem CID170628703
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cccc(C(F)(F)F)c2CC12COC2
InChIInChI=1S/C16H18F3NO3/c1-14(2,3)23-13(21)20-12-6-4-5-11(16(17,18)19)10(12)7-15(20)8-22-9-15/h4-6H,7-9H2,1-3H3
InChIKeyLNMLUXNNVVUMHH-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate (CID 170628703) is tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate is CC(C)(C)OC(=O)N1c2cccc(C(F)(F)F)c2CC12COC2.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate?
The InChIKey is LNMLUXNNVVUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-14(2,3)23-13(21)20-12-6-4-5-11(16(17,18)19)10(12)7-15(20)8-22-9-15/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate?
tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)spiro[3H-indole-2,3'-oxetane]-1-carboxylate is sourced from PubChem (CID 170628703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).