tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C21H24BrFN2O3 — CID 55979375

IUPACtert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C21H24BrFN2O3/c1-21(2,3)28-20(27)25-18(11-14-7-5-4-6-8-14)19(26)24-13-15-9-16(22)12-17(23)10-15/h4-10,12,18H,11,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAQFBDJVCBALUNM-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55979375) has the molecular formula C21H24BrFN2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55979375
Molecular FormulaC21H24BrFN2O3
Molecular Weight451.34 g/mol
Exact Mass450.10
IUPAC Nametert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C21H24BrFN2O3/c1-21(2,3)28-20(27)25-18(11-14-7-5-4-6-8-14)19(26)24-13-15-9-16(22)12-17(23)10-15/h4-10,12,18H,11,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAQFBDJVCBALUNM-UHFFFAOYSA-N
XLogP4.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11534588
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11991854
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55979375) is tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCc1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AQFBDJVCBALUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O3/c1-21(2,3)28-20(27)25-18(11-14-7-5-4-6-8-14)19(26)24-13-15-9-16(22)12-17(23)10-15/h4-10,12,18H,11,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 451.34 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55979375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).