[(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate

C16H22F3NO5S — CID 137499424

IUPAC[(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC[C@H](OS(C)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO5S/c1-15(2,3)24-14(21)20-9-8-13(25-26(4,22)23)11-6-5-7-12(10-11)16(17,18)19/h5-7,10,13H,8-9H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyRFRGRJRKZZCADS-ZDUSSCGKSA-N
MW397.42 g/mol
LogP3.64
Rot. Bonds6

About [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate

[(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate (PubChem CID 137499424) has the molecular formula C16H22F3NO5S and a molecular weight of 397.42 g/mol. Its IUPAC name is [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
PubChem CID137499424
Molecular FormulaC16H22F3NO5S
Molecular Weight397.42 g/mol
Exact Mass397.12
IUPAC Name[(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC[C@H](OS(C)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO5S/c1-15(2,3)24-14(21)20-9-8-13(25-26(4,22)23)11-6-5-7-12(10-11)16(17,18)19/h5-7,10,13H,8-9H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyRFRGRJRKZZCADS-ZDUSSCGKSA-N
XLogP3.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The IUPAC name of [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate (CID 137499424) is [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate.
What is the SMILES notation for [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The canonical SMILES for [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate is CC(C)(C)OC(=O)NCC[C@H](OS(C)(=O)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
The InChIKey is RFRGRJRKZZCADS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F3NO5S/c1-15(2,3)24-14(21)20-9-8-13(25-26(4,22)23)11-6-5-7-12(10-11)16(17,18)19/h5-7,10,13H,8-9H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate?
[(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate has a molecular weight of 397.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(trifluoromethyl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 137499424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).