[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate

C17H24F3NO5S — CID 87254274

IUPAC[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO5S/c1-16(2,3)26-15(22)21-14(9-10-25-27(4,23)24)11-12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,9-11H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyYXCAEBNJTRGHOU-AWEZNQCLSA-N
MW411.44 g/mol
LogP3.51
Rot. Bonds7

About [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate

[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate (PubChem CID 87254274) has the molecular formula C17H24F3NO5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
PubChem CID87254274
Molecular FormulaC17H24F3NO5S
Molecular Weight411.44 g/mol
Exact Mass411.13
IUPAC Name[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO5S/c1-16(2,3)26-15(22)21-14(9-10-25-27(4,23)24)11-12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,9-11H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyYXCAEBNJTRGHOU-AWEZNQCLSA-N
XLogP3.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
ethyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)-5-(4-phenylphenyl)pentanoate
CID 126684518
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 57328160
methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
CID 155765886
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate
CID 171931492

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The IUPAC name of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate (CID 87254274) is [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The canonical SMILES for [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CCOS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The InChIKey is YXCAEBNJTRGHOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24F3NO5S/c1-16(2,3)26-15(22)21-14(9-10-25-27(4,23)24)11-12-5-7-13(8-6-12)17(18,19)20/h5-8,14H,9-11H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate has a molecular weight of 411.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate is sourced from PubChem (CID 87254274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).