ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate

C24H34N2O4 — CID 69269978

IUPACethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(C#N)c1
InChIInChI=1S/C24H34N2O4/c1-2-30-24(29)10-5-3-4-6-15-26-21(12-14-23(26)28)11-13-22(27)17-19-8-7-9-20(16-19)18-25/h7-9,16,21-22,27H,2-6,10-15,17H2,1H3/t21-,22?/m0/s1
InChIKeyCBAYRYTVUIMING-HMTLIYDFSA-N
MW414.55 g/mol
LogP3.75
Rot. Bonds13

About ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 69269978) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID69269978
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Nameethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(C#N)c1
InChIInChI=1S/C24H34N2O4/c1-2-30-24(29)10-5-3-4-6-15-26-21(12-14-23(26)28)11-13-22(27)17-19-8-7-9-20(16-19)18-25/h7-9,16,21-22,27H,2-6,10-15,17H2,1H3/t21-,22?/m0/s1
InChIKeyCBAYRYTVUIMING-HMTLIYDFSA-N
XLogP3.75
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69270492
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
propan-2-yl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]heptanoate
CID 67359668
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
CID 90870086
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
ethyl 7-[(2R)-2-[(3R)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 141126476
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734
2-[4-[2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021321
2-[4-[(2R)-2-(3-hydroxy-4-phenylbutyl)-6-oxopiperidin-1-yl]butoxy]acetonitrile
CID 69021316
1-[4-(2-aminoethoxy)butyl]-6-(3-hydroxy-4-phenylbutyl)piperidin-2-one
CID 69021166
methyl 5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 69268391

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 69269978) is ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(C#N)c1.
What is the InChIKey of ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is CBAYRYTVUIMING-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-2-30-24(29)10-5-3-4-6-15-26-21(12-14-23(26)28)11-13-22(27)17-19-8-7-9-20(16-19)18-25/h7-9,16,21-22,27H,2-6,10-15,17H2,1H3/t21-,22?/m0/s1.
What are the key properties of ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 414.55 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 69269978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).