[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

C15H18F3NO6S — CID 130358233

IUPAC[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](C=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(21)19-11(9-20)8-10-4-6-12(7-5-10)25-26(22,23)15(16,17)18/h4-7,9,11H,8H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyBZHXDDANMUCUDS-LLVKDONJSA-N
MW397.37 g/mol
LogP2.55
Rot. Bonds6

About [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate

[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (PubChem CID 130358233) has the molecular formula C15H18F3NO6S and a molecular weight of 397.37 g/mol. Its IUPAC name is [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
PubChem CID130358233
Molecular FormulaC15H18F3NO6S
Molecular Weight397.37 g/mol
Exact Mass397.08
IUPAC Name[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](C=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(21)19-11(9-20)8-10-4-6-12(7-5-10)25-26(22,23)15(16,17)18/h4-7,9,11H,8H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyBZHXDDANMUCUDS-LLVKDONJSA-N
XLogP2.55
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
CID 146470425
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
tert-butyl N-[(2S)-1-[4-(diaminomethylideneamino)phenyl]-3-oxopropan-2-yl]carbamate
CID 22876444
tert-butyl N-[1-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-oxopropan-2-yl]carbamate
CID 142107001
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
methyl (E,4S)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 14110855
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate (CID 130358233) is [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N[C@@H](C=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
The InChIKey is BZHXDDANMUCUDS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F3NO6S/c1-14(2,3)24-13(21)19-11(9-20)8-10-4-6-12(7-5-10)25-26(22,23)15(16,17)18/h4-7,9,11H,8H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate?
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate has a molecular weight of 397.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 130358233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).