(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H11NO4 — CID 95985273

IUPAC(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccco1)C2
InChIInChI=1S/C12H11NO4/c14-11(4-3-8-2-1-5-16-8)13-7-9-6-10(13)12(15)17-9/h1-5,9-10H,6-7H2/b4-3+/t9-,10-/m0/s1
InChIKeyXQJRQRRXWLXLLE-OHINUGQQSA-N
MW233.22 g/mol
LogP0.82
Rot. Bonds2

About (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985273) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985273
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccco1)C2
InChIInChI=1S/C12H11NO4/c14-11(4-3-8-2-1-5-16-8)13-7-9-6-10(13)12(15)17-9/h1-5,9-10H,6-7H2/b4-3+/t9-,10-/m0/s1
InChIKeyXQJRQRRXWLXLLE-OHINUGQQSA-N
XLogP0.82
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.82
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 (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985273) is (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@H]2C[C@@H]1N(C(=O)/C=C/c1ccco1)C2.
What is the InChIKey of (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is XQJRQRRXWLXLLE-OHINUGQQSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(4-3-8-2-1-5-16-8)13-7-9-6-10(13)12(15)17-9/h1-5,9-10H,6-7H2/b4-3+/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 233.22 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).