pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate

C28H51NO3 — CID 91695558

IUPACpentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCC1CCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-32-28(31)26-20-17-23-29(26)27(30)22-21-25-18-14-15-19-25/h25-26H,2-24H2,1H3
InChIKeyGIJRZGDOBJRHBG-UHFFFAOYSA-N
MW449.72 g/mol
LogP7.58
Rot. Bonds18

About pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate

pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91695558) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID91695558
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Namepentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCC1CCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-32-28(31)26-20-17-23-29(26)27(30)22-21-25-18-14-15-19-25/h25-26H,2-24H2,1H3
InChIKeyGIJRZGDOBJRHBG-UHFFFAOYSA-N
XLogP7.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.58
H-Bond Donors ≤ 50
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 pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate (CID 91695558) is pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCC1CCCC1.
What is the InChIKey of pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is GIJRZGDOBJRHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-32-28(31)26-20-17-23-29(26)27(30)22-21-25-18-14-15-19-25/h25-26H,2-24H2,1H3.
What are the key properties of pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 449.72 g/mol, XLogP of 7.58, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).