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

C13H20N2O3 — CID 66876913

IUPAC3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(C)C=CC(=O)C1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C13H20N2O3/c1-14(2)6-5-12(16)9-7-10-3-4-11(8-9)15(10)13(17)18/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyFPKMIZHFICTTOX-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.55
Rot. Bonds3

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

3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 66876913) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID66876913
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(C)C=CC(=O)C1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C13H20N2O3/c1-14(2)6-5-12(16)9-7-10-3-4-11(8-9)15(10)13(17)18/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyFPKMIZHFICTTOX-UHFFFAOYSA-N
XLogP1.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.55
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]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 66876913) is 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CN(C)C=CC(=O)C1CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FPKMIZHFICTTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14(2)6-5-12(16)9-7-10-3-4-11(8-9)15(10)13(17)18/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.55, 3 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]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 66876913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).