(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate

C12H15FN2O2 — CID 112741420

IUPAC(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
SMILESCN1CCC(OC(=O)c2ccc(F)c(N)c2)C1
InChIInChI=1S/C12H15FN2O2/c1-15-5-4-9(7-15)17-12(16)8-2-3-10(13)11(14)6-8/h2-3,6,9H,4-5,7,14H2,1H3
InChIKeyPTHFMDOCIFENDA-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.27
Rot. Bonds2

About (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate

(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate (PubChem CID 112741420) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
PubChem CID112741420
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
SMILESCN1CCC(OC(=O)c2ccc(F)c(N)c2)C1
InChIInChI=1S/C12H15FN2O2/c1-15-5-4-9(7-15)17-12(16)8-2-3-10(13)11(14)6-8/h2-3,6,9H,4-5,7,14H2,1H3
InChIKeyPTHFMDOCIFENDA-UHFFFAOYSA-N
XLogP1.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate?
The IUPAC name of (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate (CID 112741420) is (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate?
The canonical SMILES for (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate is CN1CCC(OC(=O)c2ccc(F)c(N)c2)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate?
The InChIKey is PTHFMDOCIFENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-15-5-4-9(7-15)17-12(16)8-2-3-10(13)11(14)6-8/h2-3,6,9H,4-5,7,14H2,1H3.
What are the key properties of (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate?
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate has a molecular weight of 238.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate is sourced from PubChem (CID 112741420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).