hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C28H51NO3 — CID 91695520

IUPAChexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28(31)26-22-19-23-29(26)27(30)25-20-16-15-17-21-25/h25-26H,2-24H2,1H3
InChIKeyLVKYGWBMFAAZMF-UHFFFAOYSA-N
MW449.72 g/mol
LogP7.58
Rot. Bonds17

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

hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695520) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695520
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Namehexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28(31)26-22-19-23-29(26)27(30)25-20-16-15-17-21-25/h25-26H,2-24H2,1H3
InChIKeyLVKYGWBMFAAZMF-UHFFFAOYSA-N
XLogP7.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
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'}

Analyze hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695520) is hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is LVKYGWBMFAAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-32-28(31)26-22-19-23-29(26)27(30)25-20-16-15-17-21-25/h25-26H,2-24H2,1H3.
What are the key properties of hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 449.72 g/mol, XLogP of 7.58, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).