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

C27H49NO3 — CID 91695557

IUPACtetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCC1CCCC1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-31-27(30)25-19-16-22-28(25)26(29)21-20-24-17-13-14-18-24/h24-25H,2-23H2,1H3
InChIKeyKWWMLWWAFCZIJL-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.19
Rot. Bonds17

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

tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91695557) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID91695557
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Nametetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCC1CCCC1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-31-27(30)25-19-16-22-28(25)26(29)21-20-24-17-13-14-18-24/h24-25H,2-23H2,1H3
InChIKeyKWWMLWWAFCZIJL-UHFFFAOYSA-N
XLogP7.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.19
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 tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate (CID 91695557) is tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)CCC1CCCC1.
What is the InChIKey of tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is KWWMLWWAFCZIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-31-27(30)25-19-16-22-28(25)26(29)21-20-24-17-13-14-18-24/h24-25H,2-23H2,1H3.
What are the key properties of tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate?
tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 435.69 g/mol, XLogP of 7.19, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).