(Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide

C18H26F2N2O2 — CID 166896617

IUPAC(Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C(F)=C/C1=CCN(C(=O)C(C)(C)F)C1)C(C)(C)C
InChIInChI=1S/C18H26F2N2O2/c1-7-9-22(17(2,3)4)15(23)14(19)11-13-8-10-21(12-13)16(24)18(5,6)20/h7-8,11H,1,9-10,12H2,2-6H3/b14-11-
InChIKeyPBLVDAMNDBZOCD-KAMYIIQDSA-N
MW340.41 g/mol
LogP3.17
Rot. Bonds5

About (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide

(Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 166896617) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide
PubChem CID166896617
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name(Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(C(=O)/C(F)=C/C1=CCN(C(=O)C(C)(C)F)C1)C(C)(C)C
InChIInChI=1S/C18H26F2N2O2/c1-7-9-22(17(2,3)4)15(23)14(19)11-13-8-10-21(12-13)16(24)18(5,6)20/h7-8,11H,1,9-10,12H2,2-6H3/b14-11-
InChIKeyPBLVDAMNDBZOCD-KAMYIIQDSA-N
XLogP3.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide (CID 166896617) is (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide is C=CCN(C(=O)/C(F)=C/C1=CCN(C(=O)C(C)(C)F)C1)C(C)(C)C.
What is the InChIKey of (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is PBLVDAMNDBZOCD-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-7-9-22(17(2,3)4)15(23)14(19)11-13-8-10-21(12-13)16(24)18(5,6)20/h7-8,11H,1,9-10,12H2,2-6H3/b14-11-.
What are the key properties of (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide?
(Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 340.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-2-fluoro-3-[1-(2-fluoro-2-methylpropanoyl)-2,5-dihydropyrrol-3-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 166896617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).