(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one

C14H18N2O2 — CID 72696379

IUPAC(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C14H18N2O2/c17-14(4-3-13-2-1-5-18-13)16-9-11-6-12(10-16)8-15-7-11/h1-5,11-12,15H,6-10H2/b4-3+/t11-,12+
InChIKeySSGFWVLSBWQCDL-ROUHBEFFSA-N
MW246.31 g/mol
LogP1.36
Rot. Bonds2

About (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 72696379) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID72696379
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIInChI=1S/C14H18N2O2/c17-14(4-3-13-2-1-5-18-13)16-9-11-6-12(10-16)8-15-7-11/h1-5,11-12,15H,6-10H2/b4-3+/t11-,12+
InChIKeySSGFWVLSBWQCDL-ROUHBEFFSA-N
XLogP1.36
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.36
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 (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 72696379) is (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1.
What is the InChIKey of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is SSGFWVLSBWQCDL-ROUHBEFFSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(4-3-13-2-1-5-18-13)16-9-11-6-12(10-16)8-15-7-11/h1-5,11-12,15H,6-10H2/b4-3+/t11-,12+.
What are the key properties of (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 72696379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).