[2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H17NO4 — CID 2999124

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1
InChIInChI=1S/C15H17NO4/c17-14(16-8-12-2-1-5-19-12)9-20-15(18)13-7-10-3-4-11(13)6-10/h1-5,10-11,13H,6-9H2,(H,16,17)
InChIKeyNQGDBZQVEPIWHZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.65
Rot. Bonds5

About [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 2999124) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID2999124
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1
InChIInChI=1S/C15H17NO4/c17-14(16-8-12-2-1-5-19-12)9-20-15(18)13-7-10-3-4-11(13)6-10/h1-5,10-11,13H,6-9H2,(H,16,17)
InChIKeyNQGDBZQVEPIWHZ-UHFFFAOYSA-N
XLogP1.65
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 2999124) is [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NQGDBZQVEPIWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(16-8-12-2-1-5-19-12)9-20-15(18)13-7-10-3-4-11(13)6-10/h1-5,10-11,13H,6-9H2,(H,16,17).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 2999124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).