[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate

C11H13FN2O2 — CID 149135818

IUPAC[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate
SMILESN[C@@H]1CN(OC(=O)c2ccccc2)C[C@H]1F
InChIInChI=1S/C11H13FN2O2/c12-9-6-14(7-10(9)13)16-11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2/t9-,10-/m1/s1
InChIKeyREIKWGMXIQBURK-NXEZZACHSA-N
MW224.24 g/mol
LogP0.74
Rot. Bonds2

About [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate

[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate (PubChem CID 149135818) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate
PubChem CID149135818
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate
SMILESN[C@@H]1CN(OC(=O)c2ccccc2)C[C@H]1F
InChIInChI=1S/C11H13FN2O2/c12-9-6-14(7-10(9)13)16-11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2/t9-,10-/m1/s1
InChIKeyREIKWGMXIQBURK-NXEZZACHSA-N
XLogP0.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Cyclohexanamine, N-(benzoyloxy)-
CID 569248
N-Benzoyloxy-sek-butylamine
CID 11579264
(Cyclopentylamino) benzoate
CID 12724387
(Propan-2-ylamino) benzoate
CID 13028067
Pyrrolidin-1-yl benzoate
CID 22992933
Butylamino benzoate
CID 57121553
Pyrrolidinium benzoate
CID 70505146
[(2-Chloro-4-fluoropyrrolidine-2-carbonyl)-methylamino] benzoate
CID 88386812
Ethylamino 2-fluorobenzoate
CID 91457651
(4-Fluoropiperidin-1-yl) benzoate
CID 126455138
[(2R)-2-[(E)-2-(2,3-difluorophenyl)ethenyl]pyrrolidin-1-yl] benzoate
CID 134303724
[Butyl(1-fluoroethyl)amino] benzoate
CID 134303727

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate?
The IUPAC name of [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate (CID 149135818) is [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate?
The canonical SMILES for [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate is N[C@@H]1CN(OC(=O)c2ccccc2)C[C@H]1F.
What is the InChIKey of [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate?
The InChIKey is REIKWGMXIQBURK-NXEZZACHSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-9-6-14(7-10(9)13)16-11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2/t9-,10-/m1/s1.
What are the key properties of [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate?
[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate has a molecular weight of 224.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl] benzoate is sourced from PubChem (CID 149135818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).