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

C15H24N2O3 — CID 86638646

IUPACethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(C(=O)/C=C/N(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/b8-7+
InChIKeyJVYMIBJEQVTRBP-BQYQJAHWSA-N
MW280.37 g/mol
LogP2.03
Rot. Bonds4

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

ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 86638646) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID86638646
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nameethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(C(=O)/C=C/N(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/b8-7+
InChIKeyJVYMIBJEQVTRBP-BQYQJAHWSA-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'}

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

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Related Compounds

3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 66876912
3-[3-(Dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 66876913
Tert-butyl 3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89527353
Ethyl 3-[3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90938190
3-[3-(Dimethylamino)prop-2-enoyl]-2-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 90963720
tert-butyl (1S,5R)-3-pent-4-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71818116
Tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937869
Tert-butyl 3-hex-5-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938645
Tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938884

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 86638646) is ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(C(=O)/C=C/N(C)C)C2.
What is the InChIKey of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JVYMIBJEQVTRBP-BQYQJAHWSA-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/b8-7+.
What are the key properties of ethyl 3-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[(E)-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-[(E)-3-(dimethylamino)prop-2-enoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 86638646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).