(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C15H15FN2O2 — CID 759900

IUPAC(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C15H15FN2O2/c16-13-5-3-11(4-6-13)8-12(9-17)15(19)18-10-14-2-1-7-20-14/h3-6,8,14H,1-2,7,10H2,(H,18,19)/b12-8+/t14-/m1/s1
InChIKeyQULCDQMIEKRFIF-CEFACKQISA-N
MW274.30 g/mol
LogP2.03
Rot. Bonds4

About (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 759900) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID759900
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C15H15FN2O2/c16-13-5-3-11(4-6-13)8-12(9-17)15(19)18-10-14-2-1-7-20-14/h3-6,8,14H,1-2,7,10H2,(H,18,19)/b12-8+/t14-/m1/s1
InChIKeyQULCDQMIEKRFIF-CEFACKQISA-N
XLogP2.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzamide, N-tetrahydrofurfuryl-3-fluoro-
CID 532005
(2E)-2-cyano-3-(4-fluorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 2133102
2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
2-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3148058
(2E,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343499
2-Cyano-3-(4-isopropylphenyl)-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5760260
Benzamide, N-tetrahydrofurfuryl-4-fluoro-
CID 531952
(2E)-2-cyano-3-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 5760253
(2E)-3-(4-chlorophenyl)-2-cyano-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 5760256
Benzamide, N-tetrahydrofurfuryl-2-fluoro-
CID 531932
(3,4-difluorophenyl)-N-(oxolan-2-ylmethyl)carboxamide
CID 3153082
(E)-2-oxo-N-(oxolan-2-ylmethyl)-4-phenylbut-3-enamide
CID 56676721

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 759900) is (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1ccc(F)cc1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is QULCDQMIEKRFIF-CEFACKQISA-N. The full InChI is InChI=1S/C15H15FN2O2/c16-13-5-3-11(4-6-13)8-12(9-17)15(19)18-10-14-2-1-7-20-14/h3-6,8,14H,1-2,7,10H2,(H,18,19)/b12-8+/t14-/m1/s1.
What are the key properties of (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 274.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 759900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).