[1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate

C13H13FN2O2 — CID 65498281

IUPAC[1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate
SMILESN#CCC1(COC(=O)c2cc(F)ccc2N)CC1
InChIInChI=1S/C13H13FN2O2/c14-9-1-2-11(16)10(7-9)12(17)18-8-13(3-4-13)5-6-15/h1-2,7H,3-5,8,16H2
InChIKeyALVLZKLBQKSKFA-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.26
Rot. Bonds4

About [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate

[1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate (PubChem CID 65498281) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate
PubChem CID65498281
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate
SMILESN#CCC1(COC(=O)c2cc(F)ccc2N)CC1
InChIInChI=1S/C13H13FN2O2/c14-9-1-2-11(16)10(7-9)12(17)18-8-13(3-4-13)5-6-15/h1-2,7H,3-5,8,16H2
InChIKeyALVLZKLBQKSKFA-UHFFFAOYSA-N
XLogP2.26
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.26
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-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate (CID 65498281) is [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate is N#CCC1(COC(=O)c2cc(F)ccc2N)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate?
The InChIKey is ALVLZKLBQKSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-9-1-2-11(16)10(7-9)12(17)18-8-13(3-4-13)5-6-15/h1-2,7H,3-5,8,16H2.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate?
[1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate has a molecular weight of 248.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl 2-amino-5-fluorobenzoate is sourced from PubChem (CID 65498281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).