(E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide

C16H18FN3O2 — CID 129247043

IUPAC(E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2CCN(C#N)C2)c(F)c1
InChIInChI=1S/C16H18FN3O2/c1-22-14-4-2-13(15(17)8-14)3-5-16(21)19-9-12-6-7-20(10-12)11-18/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,21)/b5-3+
InChIKeyJZUCLLKLEMMQAS-HWKANZROSA-N
MW303.34 g/mol
LogP1.77
Rot. Bonds5

About (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 129247043) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID129247043
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2CCN(C#N)C2)c(F)c1
InChIInChI=1S/C16H18FN3O2/c1-22-14-4-2-13(15(17)8-14)3-5-16(21)19-9-12-6-7-20(10-12)11-18/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,21)/b5-3+
InChIKeyJZUCLLKLEMMQAS-HWKANZROSA-N
XLogP1.77
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide (CID 129247043) is (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2CCN(C#N)C2)c(F)c1.
What is the InChIKey of (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is JZUCLLKLEMMQAS-HWKANZROSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-22-14-4-2-13(15(17)8-14)3-5-16(21)19-9-12-6-7-20(10-12)11-18/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,21)/b5-3+.
What are the key properties of (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 303.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-cyanopyrrolidin-3-yl)methyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 129247043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).