pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C27H49NO3 — CID 91695519

IUPACpentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-31-27(30)25-21-18-22-28(25)26(29)24-19-15-14-16-20-24/h24-25H,2-23H2,1H3
InChIKeyJNNVIUDRQGOFMZ-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.19
Rot. Bonds16

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

pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695519) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695519
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Namepentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-31-27(30)25-21-18-22-28(25)26(29)24-19-15-14-16-20-24/h24-25H,2-23H2,1H3
InChIKeyJNNVIUDRQGOFMZ-UHFFFAOYSA-N
XLogP7.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
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 pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695519) is pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is JNNVIUDRQGOFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-31-27(30)25-21-18-22-28(25)26(29)24-19-15-14-16-20-24/h24-25H,2-23H2,1H3.
What are the key properties of pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 435.69 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).