2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate

C19H25FN2O3 — CID 166653334

IUPAC2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)CC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C19H25FN2O3/c1-17(2,3)9-18(4,5)25-16(24)22-10-19(11-22)13-8-12(20)6-7-14(13)21-15(19)23/h6-8H,9-11H2,1-5H3,(H,21,23)
InChIKeyUFMJREGASBTRIM-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.68
Rot. Bonds2

About 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate

2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate (PubChem CID 166653334) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate
PubChem CID166653334
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)CC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C19H25FN2O3/c1-17(2,3)9-18(4,5)25-16(24)22-10-19(11-22)13-8-12(20)6-7-14(13)21-15(19)23/h6-8H,9-11H2,1-5H3,(H,21,23)
InChIKeyUFMJREGASBTRIM-UHFFFAOYSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate (CID 166653334) is 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate is CC(C)(C)CC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1ccc(F)cc12.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate?
The InChIKey is UFMJREGASBTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-17(2,3)9-18(4,5)25-16(24)22-10-19(11-22)13-8-12(20)6-7-14(13)21-15(19)23/h6-8H,9-11H2,1-5H3,(H,21,23).
What are the key properties of 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate?
2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate has a molecular weight of 348.42 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 166653334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).