[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate

C11H13FN2O2 — CID 170283888

IUPAC[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate
SMILESO=C(ON[C@H]1CNC[C@H]1F)c1ccccc1
InChIInChI=1S/C11H13FN2O2/c12-9-6-13-7-10(9)14-16-11(15)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2/t9-,10+/m1/s1
InChIKeyQXJVMFOJHWYXDL-ZJUUUORDSA-N
MW224.23 g/mol
LogP0.66
Rot. Bonds3

About [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate

[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate (PubChem CID 170283888) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate.

Molecular Properties

Compound Name[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate
PubChem CID170283888
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate
SMILESO=C(ON[C@H]1CNC[C@H]1F)c1ccccc1
InChIInChI=1S/C11H13FN2O2/c12-9-6-13-7-10(9)14-16-11(15)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2/t9-,10+/m1/s1
InChIKeyQXJVMFOJHWYXDL-ZJUUUORDSA-N
XLogP0.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate?
The IUPAC name of [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate (CID 170283888) is [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate.
What is the SMILES notation for [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate?
The canonical SMILES for [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate is O=C(ON[C@H]1CNC[C@H]1F)c1ccccc1.
What is the InChIKey of [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate?
The InChIKey is QXJVMFOJHWYXDL-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-9-6-13-7-10(9)14-16-11(15)8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2/t9-,10+/m1/s1.
What are the key properties of [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate?
[[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate has a molecular weight of 224.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4R)-4-fluoropyrrolidin-3-yl]amino] benzoate is sourced from PubChem (CID 170283888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).