methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

C23H29NO4 — CID 90451595

IUPACmethyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-28-23(27)11-7-2-3-8-18-24-20(14-17-22(24)26)13-16-21(25)15-12-19-9-5-4-6-10-19/h4-6,9-10,13,16,20-21,25H,2-3,7-8,11,14,17-18H2,1H3/b16-13+/t20-,21+/m0/s1
InChIKeyFQZRFQJEZXKHFT-IJQABYDPSA-N
MW383.49 g/mol
LogP3.07
Rot. Bonds9

About methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 90451595) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID90451595
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namemethyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-28-23(27)11-7-2-3-8-18-24-20(14-17-22(24)26)13-16-21(25)15-12-19-9-5-4-6-10-19/h4-6,9-10,13,16,20-21,25H,2-3,7-8,11,14,17-18H2,1H3/b16-13+/t20-,21+/m0/s1
InChIKeyFQZRFQJEZXKHFT-IJQABYDPSA-N
XLogP3.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
7-[2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 144708768
7-[(2R)-2-[(E,3S)-3-hydroxy-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90451597
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295957
ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69270492
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295959
methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295956
methyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 10316917
7-[2-oxo-5-[(E)-7-phenylhept-1-en-6-ynyl]pyrrolidin-1-yl]heptanoic acid
CID 129111476

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 90451595) is methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is COC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O)C#Cc1ccccc1.
What is the InChIKey of methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is FQZRFQJEZXKHFT-IJQABYDPSA-N. The full InChI is InChI=1S/C23H29NO4/c1-28-23(27)11-7-2-3-8-18-24-20(14-17-22(24)26)13-16-21(25)15-12-19-9-5-4-6-10-19/h4-6,9-10,13,16,20-21,25H,2-3,7-8,11,14,17-18H2,1H3/b16-13+/t20-,21+/m0/s1.
What are the key properties of methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 383.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-en-4-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 90451595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).