N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide

C14H21FN2O2 — CID 142266405

IUPACN-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide
SMILESC=C(C(=O)N1CCC(NC(C)=O)C1)/C(F)=C\C(C)C
InChIInChI=1S/C14H21FN2O2/c1-9(2)7-13(15)10(3)14(19)17-6-5-12(8-17)16-11(4)18/h7,9,12H,3,5-6,8H2,1-2,4H3,(H,16,18)/b13-7+
InChIKeyPJQMAHFMGLAUQK-NTUHNPAUSA-N
MW268.33 g/mol
LogP1.79
Rot. Bonds4

About N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide

N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide (PubChem CID 142266405) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide
PubChem CID142266405
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC NameN-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide
SMILESC=C(C(=O)N1CCC(NC(C)=O)C1)/C(F)=C\C(C)C
InChIInChI=1S/C14H21FN2O2/c1-9(2)7-13(15)10(3)14(19)17-6-5-12(8-17)16-11(4)18/h7,9,12H,3,5-6,8H2,1-2,4H3,(H,16,18)/b13-7+
InChIKeyPJQMAHFMGLAUQK-NTUHNPAUSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide (CID 142266405) is N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide is C=C(C(=O)N1CCC(NC(C)=O)C1)/C(F)=C\C(C)C.
What is the InChIKey of N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide?
The InChIKey is PJQMAHFMGLAUQK-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-9(2)7-13(15)10(3)14(19)17-6-5-12(8-17)16-11(4)18/h7,9,12H,3,5-6,8H2,1-2,4H3,(H,16,18)/b13-7+.
What are the key properties of N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide?
N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide has a molecular weight of 268.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-fluoro-5-methyl-2-methylidenehex-3-enoyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 142266405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).