dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C24H43NO3 — CID 91695517

IUPACdodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-14-20-28-24(27)22-18-15-19-25(22)23(26)21-16-12-11-13-17-21/h21-22H,2-20H2,1H3
InChIKeyUPWAHSKDFMVMKE-UHFFFAOYSA-N
MW393.61 g/mol
LogP6.02
Rot. Bonds13

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

dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695517) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695517
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Namedodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-14-20-28-24(27)22-18-15-19-25(22)23(26)21-16-12-11-13-17-21/h21-22H,2-20H2,1H3
InChIKeyUPWAHSKDFMVMKE-UHFFFAOYSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.02
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 dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695517) is dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UPWAHSKDFMVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-14-20-28-24(27)22-18-15-19-25(22)23(26)21-16-12-11-13-17-21/h21-22H,2-20H2,1H3.
What are the key properties of dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 393.61 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).