ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

C23H33NO4 — CID 141126476

IUPACethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@H](O)Cc1ccccc1
InChIInChI=1S/C23H33NO4/c1-2-28-23(27)12-8-3-4-9-17-24-20(14-16-22(24)26)13-15-21(25)18-19-10-6-5-7-11-19/h5-7,10-11,13,15,20-21,25H,2-4,8-9,12,14,16-18H2,1H3/t20-,21-/m0/s1
InChIKeyQYXGMQMWJJGBHQ-SFTDATJTSA-N
MW387.52 g/mol
LogP3.65
Rot. Bonds12

About ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 141126476) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID141126476
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Nameethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@H](O)Cc1ccccc1
InChIInChI=1S/C23H33NO4/c1-2-28-23(27)12-8-3-4-9-17-24-20(14-16-22(24)26)13-15-21(25)18-19-10-6-5-7-11-19/h5-7,10-11,13,15,20-21,25H,2-4,8-9,12,14,16-18H2,1H3/t20-,21-/m0/s1
InChIKeyQYXGMQMWJJGBHQ-SFTDATJTSA-N
XLogP3.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 141126476) is ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@H](O)Cc1ccccc1.
What is the InChIKey of ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is QYXGMQMWJJGBHQ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H33NO4/c1-2-28-23(27)12-8-3-4-9-17-24-20(14-16-22(24)26)13-15-21(25)18-19-10-6-5-7-11-19/h5-7,10-11,13,15,20-21,25H,2-4,8-9,12,14,16-18H2,1H3/t20-,21-/m0/s1.
What are the key properties of ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 387.52 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 141126476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).