ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate

C23H43NO5 — CID 13176849

IUPACethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate
SMILESCCCCCCC(C)(O)CC(=O)N1CCC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C23H43NO5/c1-4-6-7-12-16-23(3,28)18-21(26)24-17-15-20(25)19(24)13-10-8-9-11-14-22(27)29-5-2/h19-20,25,28H,4-18H2,1-3H3
InChIKeyNQTJFMXJRHLZAE-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.96
Rot. Bonds15

About ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate

ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate (PubChem CID 13176849) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate
PubChem CID13176849
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Nameethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate
SMILESCCCCCCC(C)(O)CC(=O)N1CCC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C23H43NO5/c1-4-6-7-12-16-23(3,28)18-21(26)24-17-15-20(25)19(24)13-10-8-9-11-14-22(27)29-5-2/h19-20,25,28H,4-18H2,1-3H3
InChIKeyNQTJFMXJRHLZAE-UHFFFAOYSA-N
XLogP3.96
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
The IUPAC name of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate (CID 13176849) is ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate is CCCCCCC(C)(O)CC(=O)N1CCC(O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
The InChIKey is NQTJFMXJRHLZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO5/c1-4-6-7-12-16-23(3,28)18-21(26)24-17-15-20(25)19(24)13-10-8-9-11-14-22(27)29-5-2/h19-20,25,28H,4-18H2,1-3H3.
What are the key properties of ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate?
ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate has a molecular weight of 413.60 g/mol, XLogP of 3.96, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-hydroxy-1-(3-hydroxy-3-methylnonanoyl)pyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 13176849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).