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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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).