tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate

C15H21FN2O3 — CID 123308039

IUPACtert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(CC(NC(=O)OC(C)(C)C)C(N)=O)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-9-5-6-10(11(16)7-9)8-12(13(17)19)18-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H2,17,19)(H,18,20)
InChIKeyHPQMNFXUOSFYPB-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 123308039) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID123308039
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nametert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(CC(NC(=O)OC(C)(C)C)C(N)=O)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-9-5-6-10(11(16)7-9)8-12(13(17)19)18-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H2,17,19)(H,18,20)
InChIKeyHPQMNFXUOSFYPB-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013229
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate (CID 123308039) is tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate is Cc1ccc(CC(NC(=O)OC(C)(C)C)C(N)=O)c(F)c1.
What is the InChIKey of tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HPQMNFXUOSFYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-9-5-6-10(11(16)7-9)8-12(13(17)19)18-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 296.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123308039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).