(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide

C13H23FN2O — CID 134295927

IUPAC(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide
SMILESCC1(F)CCN(C/C=C/C(=O)NC(C)(C)C)C1
InChIInChI=1S/C13H23FN2O/c1-12(2,3)15-11(17)6-5-8-16-9-7-13(4,14)10-16/h5-6H,7-10H2,1-4H3,(H,15,17)/b6-5+
InChIKeyRTIOPBQBPJOIIA-AATRIKPKSA-N
MW242.34 g/mol
LogP1.89
Rot. Bonds3

About (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide

(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide (PubChem CID 134295927) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide
PubChem CID134295927
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide
SMILESCC1(F)CCN(C/C=C/C(=O)NC(C)(C)C)C1
InChIInChI=1S/C13H23FN2O/c1-12(2,3)15-11(17)6-5-8-16-9-7-13(4,14)10-16/h5-6H,7-10H2,1-4H3,(H,15,17)/b6-5+
InChIKeyRTIOPBQBPJOIIA-AATRIKPKSA-N
XLogP1.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.89
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

(E)-N-tert-butyl-4-(3-fluoropiperidin-1-yl)but-2-enamide
CID 134295930
(E)-N-tert-butyl-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 134301289
(E)-N-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide
CID 134301290
(E)-N-tert-butyl-4-(2-cyano-4-fluoropyrrolidin-1-yl)but-2-enamide
CID 134583675
(E)-N-tert-butyl-4-[2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]but-2-enamide
CID 134583707
(E)-N-tert-butyl-4-(4-fluoropiperidin-1-yl)but-2-enamide
CID 134583708
(E)-4-(3-fluoropyrrolidin-1-yl)-N-methylbut-2-enamide
CID 145196973
(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375531
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162376097
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide;molecular hydrogen
CID 168909718
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)but-2-enamide
CID 169969465

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide (CID 134295927) is (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide is CC1(F)CCN(C/C=C/C(=O)NC(C)(C)C)C1.
What is the InChIKey of (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide?
The InChIKey is RTIOPBQBPJOIIA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-12(2,3)15-11(17)6-5-8-16-9-7-13(4,14)10-16/h5-6H,7-10H2,1-4H3,(H,15,17)/b6-5+.
What are the key properties of (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide?
(E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide has a molecular weight of 242.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(3-fluoro-3-methylpyrrolidin-1-yl)but-2-enamide is sourced from PubChem (CID 134295927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).