8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C12H18FNO3 — CID 123196238

IUPAC8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=CC1CC2CCC(C1C(=O)O)N2CCCF
InChIInChI=1S/C12H18FNO3/c13-4-1-5-14-9-2-3-10(14)11(12(16)17)8(6-9)7-15/h7-11H,1-6H2,(H,16,17)
InChIKeyBMDQEGZPVAKHOI-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.10
Rot. Bonds5

About 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 123196238) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID123196238
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Name8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=CC1CC2CCC(C1C(=O)O)N2CCCF
InChIInChI=1S/C12H18FNO3/c13-4-1-5-14-9-2-3-10(14)11(12(16)17)8(6-9)7-15/h7-11H,1-6H2,(H,16,17)
InChIKeyBMDQEGZPVAKHOI-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 123196238) is 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is O=CC1CC2CCC(C1C(=O)O)N2CCCF.
What is the InChIKey of 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is BMDQEGZPVAKHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c13-4-1-5-14-9-2-3-10(14)11(12(16)17)8(6-9)7-15/h7-11H,1-6H2,(H,16,17).
What are the key properties of 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 243.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoropropyl)-3-formyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 123196238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).