[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate

C21H30F4N2O6S — CID 126543581

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate
SMILESCN([C@@H]1CCCCN(C(=O)O[C@H](CO)C(F)(F)F)CCCOC1)S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C21H30F4N2O6S/c1-26(34(30,31)15-16-6-4-7-17(22)12-16)18-8-2-3-9-27(10-5-11-32-14-18)20(29)33-19(13-28)21(23,24)25/h4,6-7,12,18-19,28H,2-3,5,8-11,13-15H2,1H3/t18-,19-/m1/s1
InChIKeyVBDVAUIHUQKNEV-RTBURBONSA-N
MW514.54 g/mol
LogP2.91
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate (PubChem CID 126543581) has the molecular formula C21H30F4N2O6S and a molecular weight of 514.54 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate
PubChem CID126543581
Molecular FormulaC21H30F4N2O6S
Molecular Weight514.54 g/mol
Exact Mass514.18
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate
SMILESCN([C@@H]1CCCCN(C(=O)O[C@H](CO)C(F)(F)F)CCCOC1)S(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C21H30F4N2O6S/c1-26(34(30,31)15-16-6-4-7-17(22)12-16)18-8-2-3-9-27(10-5-11-32-14-18)20(29)33-19(13-28)21(23,24)25/h4,6-7,12,18-19,28H,2-3,5,8-11,13-15H2,1H3/t18-,19-/m1/s1
InChIKeyVBDVAUIHUQKNEV-RTBURBONSA-N
XLogP2.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate (CID 126543581) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate is CN([C@@H]1CCCCN(C(=O)O[C@H](CO)C(F)(F)F)CCCOC1)S(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate?
The InChIKey is VBDVAUIHUQKNEV-RTBURBONSA-N. The full InChI is InChI=1S/C21H30F4N2O6S/c1-26(34(30,31)15-16-6-4-7-17(22)12-16)18-8-2-3-9-27(10-5-11-32-14-18)20(29)33-19(13-28)21(23,24)25/h4,6-7,12,18-19,28H,2-3,5,8-11,13-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (10R)-10-[(3-fluorophenyl)methylsulfonyl-methylamino]-1-oxa-5-azacycloundecane-5-carboxylate is sourced from PubChem (CID 126543581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).