3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C15H24N2O3 — CID 90963720

IUPAC3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCC1C(C(=O)C=CN(C)C)CC2CCC1N2C(=O)O
InChIInChI=1S/C15H24N2O3/c1-4-11-12(14(18)7-8-16(2)3)9-10-5-6-13(11)17(10)15(19)20/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyUNLOVGUGVFKMFO-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.19
Rot. Bonds4

About 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 90963720) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID90963720
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCC1C(C(=O)C=CN(C)C)CC2CCC1N2C(=O)O
InChIInChI=1S/C15H24N2O3/c1-4-11-12(14(18)7-8-16(2)3)9-10-5-6-13(11)17(10)15(19)20/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyUNLOVGUGVFKMFO-UHFFFAOYSA-N
XLogP2.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 90963720) is 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CCC1C(C(=O)C=CN(C)C)CC2CCC1N2C(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UNLOVGUGVFKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-11-12(14(18)7-8-16(2)3)9-10-5-6-13(11)17(10)15(19)20/h7-8,10-13H,4-6,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 90963720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).