7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid

C18H31NO4 — CID 58958696

IUPAC7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid
SMILESCCCCCC(=O)C(=O)N1CCCC1CCCCCCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-6-12-16(20)18(23)19-14-9-11-15(19)10-7-4-5-8-13-17(21)22/h15H,2-14H2,1H3,(H,21,22)
InChIKeyKFOLVCYUPHGBNQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.55
Rot. Bonds12

About 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid

7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid (PubChem CID 58958696) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid
PubChem CID58958696
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid
SMILESCCCCCC(=O)C(=O)N1CCCC1CCCCCCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-6-12-16(20)18(23)19-14-9-11-15(19)10-7-4-5-8-13-17(21)22/h15H,2-14H2,1H3,(H,21,22)
InChIKeyKFOLVCYUPHGBNQ-UHFFFAOYSA-N
XLogP3.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nonylpiperidine-1-carboxylic acid
CID 69469776
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
methyl 2-dodecylpyrrolidine-1-carboxylate
CID 175232905
6-oxo-6-(2-propylpiperidin-1-yl)hexanoic acid
CID 83052295
1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
6-(2-ethylpyrrolidin-1-yl)-6-oxohexanoic acid
CID 60973387
12,13-dioxodocosanoic acid
CID 139775715
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468

Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid?
The IUPAC name of 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid (CID 58958696) is 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid.
What is the SMILES notation for 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid?
The canonical SMILES for 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid is CCCCCC(=O)C(=O)N1CCCC1CCCCCCC(=O)O.
What is the InChIKey of 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid?
The InChIKey is KFOLVCYUPHGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-6-12-16(20)18(23)19-14-9-11-15(19)10-7-4-5-8-13-17(21)22/h15H,2-14H2,1H3,(H,21,22).
What are the key properties of 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid?
7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid has a molecular weight of 325.45 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-oxoheptanoyl)pyrrolidin-2-yl]heptanoic acid is sourced from PubChem (CID 58958696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).