undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C23H41NO3 — CID 91695516

IUPACundecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-13-19-27-23(26)21-17-14-18-24(21)22(25)20-15-11-10-12-16-20/h20-21H,2-19H2,1H3
InChIKeyIZCQWZNFIJWARL-UHFFFAOYSA-N
MW379.59 g/mol
LogP5.63
Rot. Bonds12

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

undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695516) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameundecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695516
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Nameundecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-13-19-27-23(26)21-17-14-18-24(21)22(25)20-15-11-10-12-16-20/h20-21H,2-19H2,1H3
InChIKeyIZCQWZNFIJWARL-UHFFFAOYSA-N
XLogP5.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.63
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 undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695516) is undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IZCQWZNFIJWARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-2-3-4-5-6-7-8-9-13-19-27-23(26)21-17-14-18-24(21)22(25)20-15-11-10-12-16-20/h20-21H,2-19H2,1H3.
What are the key properties of undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 379.59 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).