tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate

C27H33F3N2O6 — CID 175450796

IUPACtert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C27H33F3N2O6/c1-25(2,3)37-23(34)32-21(22(33)31-16-18-9-7-8-10-20(18)27(28,29)30)15-17-11-13-19(14-12-17)36-24(35)38-26(4,5)6/h7-14,21H,15-16H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyCMIXKVBSNJYYAI-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.77
Rot. Bonds7

About tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate

tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate (PubChem CID 175450796) has the molecular formula C27H33F3N2O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate
PubChem CID175450796
Molecular FormulaC27H33F3N2O6
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC Nametert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C27H33F3N2O6/c1-25(2,3)37-23(34)32-21(22(33)31-16-18-9-7-8-10-20(18)27(28,29)30)15-17-11-13-19(14-12-17)36-24(35)38-26(4,5)6/h7-14,21H,15-16H2,1-6H3,(H,31,33)(H,32,34)
InChIKeyCMIXKVBSNJYYAI-UHFFFAOYSA-N
XLogP5.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 123454328
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
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
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]pentanoate
CID 95369699
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
CID 90301490
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate (CID 175450796) is tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate is CC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate?
The InChIKey is CMIXKVBSNJYYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O6/c1-25(2,3)37-23(34)32-21(22(33)31-16-18-9-7-8-10-20(18)27(28,29)30)15-17-11-13-19(14-12-17)36-24(35)38-26(4,5)6/h7-14,21H,15-16H2,1-6H3,(H,31,33)(H,32,34).
What are the key properties of tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate?
tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate has a molecular weight of 538.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate is sourced from PubChem (CID 175450796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).