2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate

C16H20FNO2 — CID 103297866

IUPAC2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCC2CC3CCC2C3)c1F
InChIInChI=1S/C16H20FNO2/c1-9-4-13(18)7-14(15(9)17)16(19)20-8-12-6-10-2-3-11(12)5-10/h4,7,10-12H,2-3,5-6,8,18H2,1H3
InChIKeyBIPVRCHPJJAXFO-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.31
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate

2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297866) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297866
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCC2CC3CCC2C3)c1F
InChIInChI=1S/C16H20FNO2/c1-9-4-13(18)7-14(15(9)17)16(19)20-8-12-6-10-2-3-11(12)5-10/h4,7,10-12H,2-3,5-6,8,18H2,1H3
InChIKeyBIPVRCHPJJAXFO-UHFFFAOYSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297866) is 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCC2CC3CCC2C3)c1F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is BIPVRCHPJJAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-9-4-13(18)7-14(15(9)17)16(19)20-8-12-6-10-2-3-11(12)5-10/h4,7,10-12H,2-3,5-6,8,18H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate?
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 277.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).