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

C24H32N2O4 — CID 69270492

IUPACethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(C#N)c1
InChIInChI=1S/C24H32N2O4/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/h7-9,11,13,16,21-22,27H,2-6,10,12,14-15,17H2,1H3/t21-,22+/m0/s1
InChIKeyZSTLBLZSCRCZRA-FCHUYYIVSA-N
MW412.53 g/mol
LogP3.52
Rot. Bonds12

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

ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 69270492) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID69270492
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(C#N)c1
InChIInChI=1S/C24H32N2O4/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/h7-9,11,13,16,21-22,27H,2-6,10,12,14-15,17H2,1H3/t21-,22+/m0/s1
InChIKeyZSTLBLZSCRCZRA-FCHUYYIVSA-N
XLogP3.52
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 7-[(2S)-2-[4-(3-cyanophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69269978
butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 56834118
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
ethyl 7-[2-oxo-5-[(E)-3-oxo-4-phenylbut-1-enyl]pyrrolidin-1-yl]heptanoate
CID 20801282
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 69270492) is ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(C#N)c1.
What is the InChIKey of ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is ZSTLBLZSCRCZRA-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H32N2O4/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/h7-9,11,13,16,21-22,27H,2-6,10,12,14-15,17H2,1H3/t21-,22+/m0/s1.
What are the key properties of ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 412.53 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 69270492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).