(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one

C13H21F2NO — CID 177230454

IUPAC(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one
SMILESCCC(F)(F)CCN1CCC[C@@H]1/C=C/C(C)=O
InChIInChI=1S/C13H21F2NO/c1-3-13(14,15)8-10-16-9-4-5-12(16)7-6-11(2)17/h6-7,12H,3-5,8-10H2,1-2H3/b7-6+/t12-/m1/s1
InChIKeyMJOOKQJYWIMXNG-NNNHXZLVSA-N
MW245.31 g/mol
LogP3.03
Rot. Bonds6

About (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one

(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one (PubChem CID 177230454) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one
PubChem CID177230454
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one
SMILESCCC(F)(F)CCN1CCC[C@@H]1/C=C/C(C)=O
InChIInChI=1S/C13H21F2NO/c1-3-13(14,15)8-10-16-9-4-5-12(16)7-6-11(2)17/h6-7,12H,3-5,8-10H2,1-2H3/b7-6+/t12-/m1/s1
InChIKeyMJOOKQJYWIMXNG-NNNHXZLVSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one (CID 177230454) is (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one is CCC(F)(F)CCN1CCC[C@@H]1/C=C/C(C)=O.
What is the InChIKey of (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is MJOOKQJYWIMXNG-NNNHXZLVSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-3-13(14,15)8-10-16-9-4-5-12(16)7-6-11(2)17/h6-7,12H,3-5,8-10H2,1-2H3/b7-6+/t12-/m1/s1.
What are the key properties of (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one?
(E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 245.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2R)-1-(3,3-difluoropentyl)pyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 177230454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).