(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one

C11H17NO3 — CID 129222174

IUPAC(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C11H17NO3/c1-9(13)3-2-4-12-7-10-11(8-12)15-6-5-14-10/h2-3,10-11H,4-8H2,1H3/b3-2+/t10-,11+
InChIKeyPTMAVOFONSOPRO-GOYQAJIHSA-N
MW211.26 g/mol
LogP0.23
Rot. Bonds3

About (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one

(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one (PubChem CID 129222174) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one
PubChem CID129222174
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C11H17NO3/c1-9(13)3-2-4-12-7-10-11(8-12)15-6-5-14-10/h2-3,10-11H,4-8H2,1H3/b3-2+/t10-,11+
InChIKeyPTMAVOFONSOPRO-GOYQAJIHSA-N
XLogP0.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.23
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 (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one (CID 129222174) is (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one is CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one?
The InChIKey is PTMAVOFONSOPRO-GOYQAJIHSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(13)3-2-4-12-7-10-11(8-12)15-6-5-14-10/h2-3,10-11H,4-8H2,1H3/b3-2+/t10-,11+.
What are the key properties of (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one?
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one has a molecular weight of 211.26 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one is sourced from PubChem (CID 129222174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).