(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one

C11H15NO2 — CID 141415980

IUPAC(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one
SMILESCCC#C[C@@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C11H15NO2/c1-2-3-4-10(13)7-5-9-6-8-11(14)12-9/h5,7,9-10,13H,2,6,8H2,1H3,(H,12,14)/b7-5+/t9-,10+/m0/s1
InChIKeyRGDBRRIEIQVBTB-IUUOVRRDSA-N
MW193.25 g/mol
LogP0.60
Rot. Bonds2

About (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one

(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one (PubChem CID 141415980) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one
PubChem CID141415980
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one
SMILESCCC#C[C@@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C11H15NO2/c1-2-3-4-10(13)7-5-9-6-8-11(14)12-9/h5,7,9-10,13H,2,6,8H2,1H3,(H,12,14)/b7-5+/t9-,10+/m0/s1
InChIKeyRGDBRRIEIQVBTB-IUUOVRRDSA-N
XLogP0.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.60
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)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one (CID 141415980) is (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one is CCC#C[C@@H](O)/C=C/[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one?
The InChIKey is RGDBRRIEIQVBTB-IUUOVRRDSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-3-4-10(13)7-5-9-6-8-11(14)12-9/h5,7,9-10,13H,2,6,8H2,1H3,(H,12,14)/b7-5+/t9-,10+/m0/s1.
What are the key properties of (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one?
(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one has a molecular weight of 193.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 141415980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).