(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one

C20H25NO2 — CID 141415961

IUPAC(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one
SMILESC[C@@H](CC#CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C20H25NO2/c1-16(19(22)14-12-18-13-15-20(23)21-18)8-4-2-5-9-17-10-6-3-7-11-17/h3,6-7,10-12,14,16,18-19,22H,5,8-9,13,15H2,1H3,(H,21,23)/b14-12+/t16-,18-,19+/m0/s1
InChIKeyLOFCEIATRXDYSO-ZMQJPSBBSA-N
MW311.42 g/mol
LogP2.84
Rot. Bonds6

About (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one

(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one (PubChem CID 141415961) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one
PubChem CID141415961
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one
SMILESC[C@@H](CC#CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C20H25NO2/c1-16(19(22)14-12-18-13-15-20(23)21-18)8-4-2-5-9-17-10-6-3-7-11-17/h3,6-7,10-12,14,16,18-19,22H,5,8-9,13,15H2,1H3,(H,21,23)/b14-12+/t16-,18-,19+/m0/s1
InChIKeyLOFCEIATRXDYSO-ZMQJPSBBSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.84
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,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one (CID 141415961) is (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one is C[C@@H](CC#CCCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one?
The InChIKey is LOFCEIATRXDYSO-ZMQJPSBBSA-N. The full InChI is InChI=1S/C20H25NO2/c1-16(19(22)14-12-18-13-15-20(23)21-18)8-4-2-5-9-17-10-6-3-7-11-17/h3,6-7,10-12,14,16,18-19,22H,5,8-9,13,15H2,1H3,(H,21,23)/b14-12+/t16-,18-,19+/m0/s1.
What are the key properties of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one?
(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one has a molecular weight of 311.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 141415961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).