tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate

C13H18FNO2 — CID 59483479

IUPACtert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
SMILESCc1cc(F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO2/c1-9-7-11(14)6-5-10(9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyYAQXTNBBEYHJGY-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate

tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate (PubChem CID 59483479) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
PubChem CID59483479
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
SMILESCc1cc(F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO2/c1-9-7-11(14)6-5-10(9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyYAQXTNBBEYHJGY-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
CID 176950588
CID 176950588
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260
2-methylbutan-2-yl N-[(2-carbamoyl-4-fluorophenyl)methyl]carbamate
CID 71063832
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[(4-fluoro-3-methyl-1H-indol-5-yl)methyl]carbamate
CID 145002119
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate (CID 59483479) is tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate is Cc1cc(F)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate?
The InChIKey is YAQXTNBBEYHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-7-11(14)6-5-10(9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate?
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate has a molecular weight of 239.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 59483479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).