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

C15H24N2O3 — CID 90938190

IUPACethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(C(=O)C=CN(C)C)C2
InChIInChI=1S/C15H24N2O3/c1-4-20-15(19)17-12-5-6-13(17)10-11(9-12)14(18)7-8-16(2)3/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyJVYMIBJEQVTRBP-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.03
Rot. Bonds4

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

ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90938190) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90938190
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nameethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(C(=O)C=CN(C)C)C2
InChIInChI=1S/C15H24N2O3/c1-4-20-15(19)17-12-5-6-13(17)10-11(9-12)14(18)7-8-16(2)3/h7-8,11-13H,4-6,9-10H2,1-3H3
InChIKeyJVYMIBJEQVTRBP-UHFFFAOYSA-N
XLogP2.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90938190) is ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(C(=O)C=CN(C)C)C2.
What is the InChIKey of ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JVYMIBJEQVTRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-20-15(19)17-12-5-6-13(17)10-11(9-12)14(18)7-8-16(2)3/h7-8,11-13H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90938190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).