[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate

C22H24FN3O5S — CID 146453852

IUPAC[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(c3nc4ccc(OC/C(=C/F)CN)cc4o3)C2)cc1
InChIInChI=1S/C22H24FN3O5S/c1-15-2-5-19(6-3-15)32(27,28)31-18-8-9-26(13-18)22-25-20-7-4-17(10-21(20)30-22)29-14-16(11-23)12-24/h2-7,10-11,18H,8-9,12-14,24H2,1H3/b16-11+
InChIKeyZQSFTBLPTUPYDD-LFIBNONCSA-N
MW461.52 g/mol
LogP3.31
Rot. Bonds8

About [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate

[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate (PubChem CID 146453852) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate
PubChem CID146453852
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(c3nc4ccc(OC/C(=C/F)CN)cc4o3)C2)cc1
InChIInChI=1S/C22H24FN3O5S/c1-15-2-5-19(6-3-15)32(27,28)31-18-8-9-26(13-18)22-25-20-7-4-17(10-21(20)30-22)29-14-16(11-23)12-24/h2-7,10-11,18H,8-9,12-14,24H2,1H3/b16-11+
InChIKeyZQSFTBLPTUPYDD-LFIBNONCSA-N
XLogP3.31
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate (CID 146453852) is [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(c3nc4ccc(OC/C(=C/F)CN)cc4o3)C2)cc1.
What is the InChIKey of [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ZQSFTBLPTUPYDD-LFIBNONCSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-15-2-5-19(6-3-15)32(27,28)31-18-8-9-26(13-18)22-25-20-7-4-17(10-21(20)30-22)29-14-16(11-23)12-24/h2-7,10-11,18H,8-9,12-14,24H2,1H3/b16-11+.
What are the key properties of [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate?
[1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate has a molecular weight of 461.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146453852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).