methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C12H18FNO2 — CID 21138077

IUPACmethyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCC2CCC1N2CCCF
InChIInChI=1S/C12H18FNO2/c1-16-12(15)10-5-3-9-4-6-11(10)14(9)8-2-7-13/h5,9,11H,2-4,6-8H2,1H3
InChIKeyBSWJHOSDDOMKJV-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.68
Rot. Bonds4

About methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 21138077) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID21138077
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Namemethyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCC2CCC1N2CCCF
InChIInChI=1S/C12H18FNO2/c1-16-12(15)10-5-3-9-4-6-11(10)14(9)8-2-7-13/h5,9,11H,2-4,6-8H2,1H3
InChIKeyBSWJHOSDDOMKJV-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 21138077) is methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=CCC2CCC1N2CCCF.
What is the InChIKey of methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is BSWJHOSDDOMKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-16-12(15)10-5-3-9-4-6-11(10)14(9)8-2-7-13/h5,9,11H,2-4,6-8H2,1H3.
What are the key properties of methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-fluoropropyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 21138077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).