tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate

C16H23FN2O4 — CID 142974608

IUPACtert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C16H23FN2O4/c1-10-5-6-12(11(17)9-10)18-14(21)13(7-8-20)19-15(22)23-16(2,3)4/h5-6,9,13,20H,7-8H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyZPYZWMCGVOWBFS-ZDUSSCGKSA-N
MW326.37 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 142974608) has the molecular formula C16H23FN2O4 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID142974608
Molecular FormulaC16H23FN2O4
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Nametert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C16H23FN2O4/c1-10-5-6-12(11(17)9-10)18-14(21)13(7-8-20)19-15(22)23-16(2,3)4/h5-6,9,13,20H,7-8H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyZPYZWMCGVOWBFS-ZDUSSCGKSA-N
XLogP2.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
tert-butyl N-[4-hydroxy-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 144676019
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanamide
CID 61148813
tert-butyl N-[(2S)-1-[[1-[2-(2,2-dimethoxyethyl)anilino]-5,5-dimethoxy-1-oxopentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 118478153
tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 155655099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 142974608) is tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate is Cc1ccc(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is ZPYZWMCGVOWBFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23FN2O4/c1-10-5-6-12(11(17)9-10)18-14(21)13(7-8-20)19-15(22)23-16(2,3)4/h5-6,9,13,20H,7-8H2,1-4H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 326.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142974608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).