tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate

C17H26FNO2 — CID 123451193

IUPACtert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(C)c1cc(F)ccc1C
InChIInChI=1S/C17H26FNO2/c1-7-15(19-16(20)21-17(4,5)6)12(3)14-10-13(18)9-8-11(14)2/h8-10,12,15H,7H2,1-6H3,(H,19,20)
InChIKeyBYCXZZLYVXTYSH-UHFFFAOYSA-N
MW295.40 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate

tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate (PubChem CID 123451193) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate
PubChem CID123451193
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Nametert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(C)c1cc(F)ccc1C
InChIInChI=1S/C17H26FNO2/c1-7-15(19-16(20)21-17(4,5)6)12(3)14-10-13(18)9-8-11(14)2/h8-10,12,15H,7H2,1-6H3,(H,19,20)
InChIKeyBYCXZZLYVXTYSH-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate (CID 123451193) is tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(C)c1cc(F)ccc1C.
What is the InChIKey of tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate?
The InChIKey is BYCXZZLYVXTYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-7-15(19-16(20)21-17(4,5)6)12(3)14-10-13(18)9-8-11(14)2/h8-10,12,15H,7H2,1-6H3,(H,19,20).
What are the key properties of tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate?
tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate has a molecular weight of 295.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-fluoro-2-methylphenyl)pentan-3-yl]carbamate is sourced from PubChem (CID 123451193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).