(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one

C10H13F2NO — CID 67461477

IUPAC(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one
SMILESO=C1CN[C@H](C2C=CC(F)C(F)C2)C1
InChIInChI=1S/C10H13F2NO/c11-8-2-1-6(3-9(8)12)10-4-7(14)5-13-10/h1-2,6,8-10,13H,3-5H2/t6?,8?,9?,10-/m0/s1
InChIKeyXEPPKVBLJHSMNO-FCJLCZJYSA-N
MW201.22 g/mol
LogP1.17
Rot. Bonds1

About (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one

(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one (PubChem CID 67461477) has the molecular formula C10H13F2NO and a molecular weight of 201.22 g/mol. Its IUPAC name is (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one.

Molecular Properties

Compound Name(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one
PubChem CID67461477
Molecular FormulaC10H13F2NO
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one
SMILESO=C1CN[C@H](C2C=CC(F)C(F)C2)C1
InChIInChI=1S/C10H13F2NO/c11-8-2-1-6(3-9(8)12)10-4-7(14)5-13-10/h1-2,6,8-10,13H,3-5H2/t6?,8?,9?,10-/m0/s1
InChIKeyXEPPKVBLJHSMNO-FCJLCZJYSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one?
The IUPAC name of (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one (CID 67461477) is (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one.
What is the SMILES notation for (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one?
The canonical SMILES for (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one is O=C1CN[C@H](C2C=CC(F)C(F)C2)C1.
What is the InChIKey of (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one?
The InChIKey is XEPPKVBLJHSMNO-FCJLCZJYSA-N. The full InChI is InChI=1S/C10H13F2NO/c11-8-2-1-6(3-9(8)12)10-4-7(14)5-13-10/h1-2,6,8-10,13H,3-5H2/t6?,8?,9?,10-/m0/s1.
What are the key properties of (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one?
(5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one has a molecular weight of 201.22 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4,5-difluorocyclohex-2-en-1-yl)pyrrolidin-3-one is sourced from PubChem (CID 67461477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).