(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one

C12H12N2O3 — CID 70017633

IUPAC(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESO=C1N[C@@H]2CCN(C(=O)C=Cc3ccco3)[C@H]12
InChIInChI=1S/C12H12N2O3/c15-10(4-3-8-2-1-7-17-8)14-6-5-9-11(14)12(16)13-9/h1-4,7,9,11H,5-6H2,(H,13,16)/t9-,11+/m1/s1
InChIKeyAKDWPEHFPRIGDJ-KOLCDFICSA-N
MW232.24 g/mol
LogP0.39
Rot. Bonds2

About (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one

(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one (PubChem CID 70017633) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
PubChem CID70017633
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESO=C1N[C@@H]2CCN(C(=O)C=Cc3ccco3)[C@H]12
InChIInChI=1S/C12H12N2O3/c15-10(4-3-8-2-1-7-17-8)14-6-5-9-11(14)12(16)13-9/h1-4,7,9,11H,5-6H2,(H,13,16)/t9-,11+/m1/s1
InChIKeyAKDWPEHFPRIGDJ-KOLCDFICSA-N
XLogP0.39
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one with MolForge

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Related Compounds

4-[3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 77073562
(3S)-4-[(Z)-3-(furan-2-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407884
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 77015376
1-[(E)-3-(furan-2-yl)prop-2-enoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069137
3-(furan-2-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 91209753
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 76990989
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 139256760
(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985273
4-[3-(furan-2-yl)prop-2-enoyl]piperazin-2-one
CID 75354993
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
3-(furan-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952514

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one (CID 70017633) is (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one is O=C1N[C@@H]2CCN(C(=O)C=Cc3ccco3)[C@H]12.
What is the InChIKey of (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The InChIKey is AKDWPEHFPRIGDJ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-10(4-3-8-2-1-7-17-8)14-6-5-9-11(14)12(16)13-9/h1-4,7,9,11H,5-6H2,(H,13,16)/t9-,11+/m1/s1.
What are the key properties of (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one has a molecular weight of 232.24 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70017633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).