decyl 1-cyclohexylpyrrolidine-2-carboxylate

C21H39NO2 — CID 19991665

IUPACdecyl 1-cyclohexylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C1CCCCC1
InChIInChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-12-18-24-21(23)20-16-13-17-22(20)19-14-10-9-11-15-19/h19-20H,2-18H2,1H3
InChIKeyQWWRGMLAKVZUPW-UHFFFAOYSA-N
MW337.55 g/mol
LogP5.47
Rot. Bonds11

About decyl 1-cyclohexylpyrrolidine-2-carboxylate

decyl 1-cyclohexylpyrrolidine-2-carboxylate (PubChem CID 19991665) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is decyl 1-cyclohexylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecyl 1-cyclohexylpyrrolidine-2-carboxylate
PubChem CID19991665
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Namedecyl 1-cyclohexylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C1CCCCC1
InChIInChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-12-18-24-21(23)20-16-13-17-22(20)19-14-10-9-11-15-19/h19-20H,2-18H2,1H3
InChIKeyQWWRGMLAKVZUPW-UHFFFAOYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.47
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 decyl 1-cyclohexylpyrrolidine-2-carboxylate?
The IUPAC name of decyl 1-cyclohexylpyrrolidine-2-carboxylate (CID 19991665) is decyl 1-cyclohexylpyrrolidine-2-carboxylate.
What is the SMILES notation for decyl 1-cyclohexylpyrrolidine-2-carboxylate?
The canonical SMILES for decyl 1-cyclohexylpyrrolidine-2-carboxylate is CCCCCCCCCCOC(=O)C1CCCN1C1CCCCC1.
What is the InChIKey of decyl 1-cyclohexylpyrrolidine-2-carboxylate?
The InChIKey is QWWRGMLAKVZUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-12-18-24-21(23)20-16-13-17-22(20)19-14-10-9-11-15-19/h19-20H,2-18H2,1H3.
What are the key properties of decyl 1-cyclohexylpyrrolidine-2-carboxylate?
decyl 1-cyclohexylpyrrolidine-2-carboxylate has a molecular weight of 337.55 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-cyclohexylpyrrolidine-2-carboxylate is sourced from PubChem (CID 19991665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).