[(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate

C11H21F2NO5S — CID 177367553

IUPAC[(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate
SMILESC[C@H](CN(CC(F)F)C(=O)OC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C11H21F2NO5S/c1-8(19-20(5,16)17)6-14(7-9(12)13)10(15)18-11(2,3)4/h8-9H,6-7H2,1-5H3/t8-/m1/s1
InChIKeyTVSQLIKKCFVLJH-MRVPVSSYSA-N
MW317.35 g/mol
LogP1.85
Rot. Bonds6

About [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate

[(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate (PubChem CID 177367553) has the molecular formula C11H21F2NO5S and a molecular weight of 317.35 g/mol. Its IUPAC name is [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate
PubChem CID177367553
Molecular FormulaC11H21F2NO5S
Molecular Weight317.35 g/mol
Exact Mass317.11
IUPAC Name[(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate
SMILESC[C@H](CN(CC(F)F)C(=O)OC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C11H21F2NO5S/c1-8(19-20(5,16)17)6-14(7-9(12)13)10(15)18-11(2,3)4/h8-9H,6-7H2,1-5H3/t8-/m1/s1
InChIKeyTVSQLIKKCFVLJH-MRVPVSSYSA-N
XLogP1.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
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 [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate (CID 177367553) is [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate is C[C@H](CN(CC(F)F)C(=O)OC(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate?
The InChIKey is TVSQLIKKCFVLJH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H21F2NO5S/c1-8(19-20(5,16)17)6-14(7-9(12)13)10(15)18-11(2,3)4/h8-9H,6-7H2,1-5H3/t8-/m1/s1.
What are the key properties of [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate?
[(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate has a molecular weight of 317.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] methanesulfonate is sourced from PubChem (CID 177367553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).