tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate

C16H23FN2O2 — CID 80559248

IUPACtert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
SMILESCc1ccc(F)cc1NC1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-10-5-6-11(17)7-14(10)18-12-8-13(9-12)19-15(20)21-16(2,3)4/h5-7,12-13,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyVDMSPXYIYQGKBU-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate

tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate (PubChem CID 80559248) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
PubChem CID80559248
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
SMILESCc1ccc(F)cc1NC1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23FN2O2/c1-10-5-6-11(17)7-14(10)18-12-8-13(9-12)19-15(20)21-16(2,3)4/h5-7,12-13,18H,8-9H2,1-4H3,(H,19,20)
InChIKeyVDMSPXYIYQGKBU-UHFFFAOYSA-N
XLogP3.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate (CID 80559248) is tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate is Cc1ccc(F)cc1NC1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate?
The InChIKey is VDMSPXYIYQGKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-10-5-6-11(17)7-14(10)18-12-8-13(9-12)19-15(20)21-16(2,3)4/h5-7,12-13,18H,8-9H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate?
tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate has a molecular weight of 294.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate is sourced from PubChem (CID 80559248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).