tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C26H47NO3 — CID 91695518

IUPACtetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-30-26(29)24-20-17-21-27(24)25(28)23-18-14-13-15-19-23/h23-24H,2-22H2,1H3
InChIKeyOZNNIEFYJYZPGF-UHFFFAOYSA-N
MW421.67 g/mol
LogP6.80
Rot. Bonds15

About tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695518) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695518
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Nametetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-30-26(29)24-20-17-21-27(24)25(28)23-18-14-13-15-19-23/h23-24H,2-22H2,1H3
InChIKeyOZNNIEFYJYZPGF-UHFFFAOYSA-N
XLogP6.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.80
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-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695518) is tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is OZNNIEFYJYZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-30-26(29)24-20-17-21-27(24)25(28)23-18-14-13-15-19-23/h23-24H,2-22H2,1H3.
What are the key properties of tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 421.67 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).