7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid

C21H29NO4 — CID 22394744

IUPAC7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1CCC(=O)Cc1ccccc1
InChIInChI=1S/C21H29NO4/c23-19(16-17-8-4-3-5-9-17)13-11-18-12-14-20(24)22(18)15-7-2-1-6-10-21(25)26/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,25,26)
InChIKeyXVMUUSDWRQNPLE-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.60
Rot. Bonds12

About 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid

7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid (PubChem CID 22394744) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
PubChem CID22394744
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1CCC(=O)Cc1ccccc1
InChIInChI=1S/C21H29NO4/c23-19(16-17-8-4-3-5-9-17)13-11-18-12-14-20(24)22(18)15-7-2-1-6-10-21(25)26/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,25,26)
InChIKeyXVMUUSDWRQNPLE-UHFFFAOYSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-oxo-7-(3-oxo-4-phenylbutyl)azepan-1-yl]heptanoic acid
CID 58828594
7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
methyl 2-[4-[2-oxo-6-(3-oxo-4-phenylbutyl)piperidin-1-yl]butoxy]acetate
CID 23586858
ethyl 7-[2-oxo-5-[3-oxo-4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoate
CID 20801281
7-[(6R)-2-oxo-6-[(2S)-4-oxo-5-phenylpentan-2-yl]piperidin-1-yl]heptanoic acid
CID 142974159
8-oxo-9-phenylnonanoic acid
CID 58119944
methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 10001575
7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid (CID 22394744) is 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1CCC(=O)Cc1ccccc1.
What is the InChIKey of 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid?
The InChIKey is XVMUUSDWRQNPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c23-19(16-17-8-4-3-5-9-17)13-11-18-12-14-20(24)22(18)15-7-2-1-6-10-21(25)26/h3-5,8-9,18H,1-2,6-7,10-16H2,(H,25,26).
What are the key properties of 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid?
7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid has a molecular weight of 359.47 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-5-(3-oxo-4-phenylbutyl)pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 22394744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).