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

C17H24F3NO5S — CID 87254275

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(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)
InChIKeyYXCAEBNJTRGHOU-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.51
Rot. Bonds7

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

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate (PubChem CID 87254275) has the molecular formula C17H24F3NO5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
PubChem CID87254275
Molecular FormulaC17H24F3NO5S
Molecular Weight411.44 g/mol
Exact Mass411.13
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(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)
InChIKeyYXCAEBNJTRGHOU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate (CID 87254275) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate is CC(C)(C)OC(=O)NC(CCOS(C)(=O)=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
The InChIKey is YXCAEBNJTRGHOU-UHFFFAOYSA-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).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate?
[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 [3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate is sourced from PubChem (CID 87254275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).