N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide

C14H17FN2O — CID 3803418

IUPACN-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide
SMILESCC(=CC(=O)Nc1cccc(F)c1)N1CCCC1
InChIInChI=1S/C14H17FN2O/c1-11(17-7-2-3-8-17)9-14(18)16-13-6-4-5-12(15)10-13/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyIUBLTNXCXMYGQK-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.76
Rot. Bonds3

About N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide

N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide (PubChem CID 3803418) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide
PubChem CID3803418
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC NameN-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide
SMILESCC(=CC(=O)Nc1cccc(F)c1)N1CCCC1
InChIInChI=1S/C14H17FN2O/c1-11(17-7-2-3-8-17)9-14(18)16-13-6-4-5-12(15)10-13/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,18)
InChIKeyIUBLTNXCXMYGQK-UHFFFAOYSA-N
XLogP2.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 1475994
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
(3S)-1-acetyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 9068167
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
CID 2448759
methyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78924438
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
1-(3-fluorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 6467171
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
(2S)-2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 9249876
2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
CID 46630888
4-N-(3-fluorophenyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 113008251
N-(3-fluorophenyl)-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094901

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide (CID 3803418) is N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide is CC(=CC(=O)Nc1cccc(F)c1)N1CCCC1.
What is the InChIKey of N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is IUBLTNXCXMYGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-11(17-7-2-3-8-17)9-14(18)16-13-6-4-5-12(15)10-13/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,18).
What are the key properties of N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide?
N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 248.30 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 3803418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).