[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate

C25H30FN3O5S — CID 146454003

IUPAC[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(N4C[C@H](C)CC4(C)C)oc3c2)cc1
InChIInChI=1S/C25H30FN3O5S/c1-16-5-8-20(9-6-16)35(30,31)34-23(27)18(13-26)15-32-19-7-10-21-22(11-19)33-24(28-21)29-14-17(2)12-25(29,3)4/h5-11,13,17,23H,12,14-15,27H2,1-4H3/b18-13+/t17-,23?/m1/s1
InChIKeyRWMKORVFHZLWBX-KGHWZSNCSA-N
MW503.60 g/mol
LogP4.68
Rot. Bonds8

About [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate

[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146454003) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146454003
Molecular FormulaC25H30FN3O5S
Molecular Weight503.60 g/mol
Exact Mass503.19
IUPAC Name[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(N4C[C@H](C)CC4(C)C)oc3c2)cc1
InChIInChI=1S/C25H30FN3O5S/c1-16-5-8-20(9-6-16)35(30,31)34-23(27)18(13-26)15-32-19-7-10-21-22(11-19)33-24(28-21)29-14-17(2)12-25(29,3)4/h5-11,13,17,23H,12,14-15,27H2,1-4H3/b18-13+/t17-,23?/m1/s1
InChIKeyRWMKORVFHZLWBX-KGHWZSNCSA-N
XLogP4.68
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate (CID 146454003) is [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(N)/C(=C/F)COc2ccc3nc(N4C[C@H](C)CC4(C)C)oc3c2)cc1.
What is the InChIKey of [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is RWMKORVFHZLWBX-KGHWZSNCSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-16-5-8-20(9-6-16)35(30,31)34-23(27)18(13-26)15-32-19-7-10-21-22(11-19)33-24(28-21)29-14-17(2)12-25(29,3)4/h5-11,13,17,23H,12,14-15,27H2,1-4H3/b18-13+/t17-,23?/m1/s1.
What are the key properties of [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
[(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 503.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-amino-3-fluoro-2-[[2-[(4R)-2,2,4-trimethylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146454003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).