(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one

C14H17NO3 — CID 138979499

IUPAC(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
SMILESCC(=O)/C=C/[C@@H]1C[C@H](/C=C/C(C)=O)[C@H]2C(=O)N[C@H]21
InChIInChI=1S/C14H17NO3/c1-8(16)3-5-10-7-11(6-4-9(2)17)13-12(10)14(18)15-13/h3-6,10-13H,7H2,1-2H3,(H,15,18)/b5-3+,6-4+/t10-,11+,12+,13-/m0/s1
InChIKeyPITMFKUAKKRNPX-KSMZVLBPSA-N
MW247.29 g/mol
LogP1.03
Rot. Bonds4

About (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one

(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 138979499) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID138979499
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
SMILESCC(=O)/C=C/[C@@H]1C[C@H](/C=C/C(C)=O)[C@H]2C(=O)N[C@H]21
InChIInChI=1S/C14H17NO3/c1-8(16)3-5-10-7-11(6-4-9(2)17)13-12(10)14(18)15-13/h3-6,10-13H,7H2,1-2H3,(H,15,18)/b5-3+,6-4+/t10-,11+,12+,13-/m0/s1
InChIKeyPITMFKUAKKRNPX-KSMZVLBPSA-N
XLogP1.03
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.03
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 (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one (CID 138979499) is (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one is CC(=O)/C=C/[C@@H]1C[C@H](/C=C/C(C)=O)[C@H]2C(=O)N[C@H]21.
What is the InChIKey of (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is PITMFKUAKKRNPX-KSMZVLBPSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(16)3-5-10-7-11(6-4-9(2)17)13-12(10)14(18)15-13/h3-6,10-13H,7H2,1-2H3,(H,15,18)/b5-3+,6-4+/t10-,11+,12+,13-/m0/s1.
What are the key properties of (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 247.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 138979499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).