(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one

C15H21F2NO2 — CID 141392313

IUPAC(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C15H21F2NO2/c1-3-4-5-6-7-11(2)13(19)9-8-12-10-15(16,17)14(20)18-12/h8-9,11-13,19H,3-4,7,10H2,1-2H3,(H,18,20)/b9-8+/t11-,12-,13+/m0/s1
InChIKeyBRVQBAABWLNDMS-HFCZWNMXSA-N
MW285.33 g/mol
LogP2.26
Rot. Bonds5

About (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one

(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one (PubChem CID 141392313) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one
PubChem CID141392313
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one
SMILESCCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1
InChIInChI=1S/C15H21F2NO2/c1-3-4-5-6-7-11(2)13(19)9-8-12-10-15(16,17)14(20)18-12/h8-9,11-13,19H,3-4,7,10H2,1-2H3,(H,18,20)/b9-8+/t11-,12-,13+/m0/s1
InChIKeyBRVQBAABWLNDMS-HFCZWNMXSA-N
XLogP2.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one?
The IUPAC name of (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one (CID 141392313) is (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one is CCCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1.
What is the InChIKey of (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one?
The InChIKey is BRVQBAABWLNDMS-HFCZWNMXSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-3-4-5-6-7-11(2)13(19)9-8-12-10-15(16,17)14(20)18-12/h8-9,11-13,19H,3-4,7,10H2,1-2H3,(H,18,20)/b9-8+/t11-,12-,13+/m0/s1.
What are the key properties of (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one?
(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one has a molecular weight of 285.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 141392313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).