(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one

C19H23NO2 — CID 141415976

IUPAC(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one
SMILESC[C@@H](CC#CCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C19H23NO2/c1-15(7-5-6-10-16-8-3-2-4-9-16)18(21)13-11-17-12-14-19(22)20-17/h2-4,8-9,11,13,15,17-18,21H,7,10,12,14H2,1H3,(H,20,22)/b13-11+/t15-,17-,18+/m0/s1
InChIKeyIPHYEVNSDDRMCQ-MBQAQYTJSA-N
MW297.40 g/mol
LogP2.45
Rot. Bonds5

About (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one

(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one (PubChem CID 141415976) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one
PubChem CID141415976
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one
SMILESC[C@@H](CC#CCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1
InChIInChI=1S/C19H23NO2/c1-15(7-5-6-10-16-8-3-2-4-9-16)18(21)13-11-17-12-14-19(22)20-17/h2-4,8-9,11,13,15,17-18,21H,7,10,12,14H2,1H3,(H,20,22)/b13-11+/t15-,17-,18+/m0/s1
InChIKeyIPHYEVNSDDRMCQ-MBQAQYTJSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.45
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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Related Compounds

(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-en-6-ynyl]pyrrolidin-2-one
CID 141415961
(5R)-5-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one
CID 141427034
(5R)-5-[(E,3R)-3-hydroxy-7-phenylhept-1-en-6-ynyl]pyrrolidin-2-one
CID 141427044
(5R)-5-[(E,3S)-3-hydroxyhept-1-en-4-ynyl]pyrrolidin-2-one
CID 141415980
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
CID 118896886
3-[3-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 118896730
methyl 3-[3-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]benzoate
CID 118897023
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
(5R)-3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-2-one
CID 141392313
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
5-[3-[2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90424980

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one (CID 141415976) is (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one is C[C@@H](CC#CCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one?
The InChIKey is IPHYEVNSDDRMCQ-MBQAQYTJSA-N. The full InChI is InChI=1S/C19H23NO2/c1-15(7-5-6-10-16-8-3-2-4-9-16)18(21)13-11-17-12-14-19(22)20-17/h2-4,8-9,11,13,15,17-18,21H,7,10,12,14H2,1H3,(H,20,22)/b13-11+/t15-,17-,18+/m0/s1.
What are the key properties of (5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one?
(5R)-5-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one has a molecular weight of 297.40 g/mol, XLogP of 2.45, 5 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-8-phenyloct-1-en-6-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 141415976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).