4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide

C16H25FN2O4 — CID 123842508

IUPAC4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide
SMILESCCOC(C)=C(C)NC(=O)C(F)=CCN1CC2OCCOC2C1
InChIInChI=1S/C16H25FN2O4/c1-4-21-12(3)11(2)18-16(20)13(17)5-6-19-9-14-15(10-19)23-8-7-22-14/h5,14-15H,4,6-10H2,1-3H3,(H,18,20)
InChIKeyPAHCYKSGLAZEBQ-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.34
Rot. Bonds6

About 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide

4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide (PubChem CID 123842508) has the molecular formula C16H25FN2O4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide.

Molecular Properties

Compound Name4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide
PubChem CID123842508
Molecular FormulaC16H25FN2O4
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide
SMILESCCOC(C)=C(C)NC(=O)C(F)=CCN1CC2OCCOC2C1
InChIInChI=1S/C16H25FN2O4/c1-4-21-12(3)11(2)18-16(20)13(17)5-6-19-9-14-15(10-19)23-8-7-22-14/h5,14-15H,4,6-10H2,1-3H3,(H,18,20)
InChIKeyPAHCYKSGLAZEBQ-UHFFFAOYSA-N
XLogP1.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide with MolForge

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Related Compounds

ethyl (Z)-4-(1,3-dioxolan-2-yl)-2-fluorobut-2-enoate
CID 15698202
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2,2-dimethylhex-4-en-3-one
CID 131972871
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
CID 21296434
ethyl (E)-2-methyl-3-(1,3-oxazolidin-2-yl)prop-2-enoate
CID 87369583
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)-2-methylbut-2-enoate
CID 106670121
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl N-[2-(3-methylpiperazin-1-yl)acetyl]carbamate
CID 65450366
methyl 4-(2-ethoxy-2-oxoethyl)morpholine-2-carboxylate
CID 78927241
acetamide;2-ethyl-1,3-dioxolane
CID 66778580
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl (2R,3S)-2-methylmorpholine-3-carboxylate
CID 90001541

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide?
The IUPAC name of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide (CID 123842508) is 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide.
What is the SMILES notation for 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide?
The canonical SMILES for 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide is CCOC(C)=C(C)NC(=O)C(F)=CCN1CC2OCCOC2C1.
What is the InChIKey of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide?
The InChIKey is PAHCYKSGLAZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O4/c1-4-21-12(3)11(2)18-16(20)13(17)5-6-19-9-14-15(10-19)23-8-7-22-14/h5,14-15H,4,6-10H2,1-3H3,(H,18,20).
What are the key properties of 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide?
4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide has a molecular weight of 328.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-(3-ethoxybut-2-en-2-yl)-2-fluorobut-2-enamide is sourced from PubChem (CID 123842508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).