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

C23H26FN3O5S — CID 146453914

IUPAC[(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C\F)COc2ccc3nc(N4CC[C@@H](C)C4)oc3c2)cc1
InChIInChI=1S/C23H26FN3O5S/c1-15-3-6-19(7-4-15)33(28,29)32-22(25)17(12-24)14-30-18-5-8-20-21(11-18)31-23(26-20)27-10-9-16(2)13-27/h3-8,11-12,16,22H,9-10,13-14,25H2,1-2H3/b17-12-/t16-,22?/m1/s1
InChIKeyPQXHKVXDXGJLGM-RPDZDIQFSA-N
MW475.54 g/mol
LogP3.90
Rot. Bonds8

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

[(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 146453914) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
PubChem CID146453914
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Name[(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)/C(=C\F)COc2ccc3nc(N4CC[C@@H](C)C4)oc3c2)cc1
InChIInChI=1S/C23H26FN3O5S/c1-15-3-6-19(7-4-15)33(28,29)32-22(25)17(12-24)14-30-18-5-8-20-21(11-18)31-23(26-20)27-10-9-16(2)13-27/h3-8,11-12,16,22H,9-10,13-14,25H2,1-2H3/b17-12-/t16-,22?/m1/s1
InChIKeyPQXHKVXDXGJLGM-RPDZDIQFSA-N
XLogP3.90
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.90
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 [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate (CID 146453914) is [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(N)/C(=C\F)COc2ccc3nc(N4CC[C@@H](C)C4)oc3c2)cc1.
What is the InChIKey of [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is PQXHKVXDXGJLGM-RPDZDIQFSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-15-3-6-19(7-4-15)33(28,29)32-22(25)17(12-24)14-30-18-5-8-20-21(11-18)31-23(26-20)27-10-9-16(2)13-27/h3-8,11-12,16,22H,9-10,13-14,25H2,1-2H3/b17-12-/t16-,22?/m1/s1.
What are the key properties of [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate?
[(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 475.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-3-fluoro-2-[[2-[(3R)-3-methylpyrrolidin-1-yl]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146453914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).