pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate

C21H41NO2 — CID 151405768

IUPACpentadecan-3-yl 1-methylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCC(CC)OC(=O)C1CCCN1C
InChIInChI=1S/C21H41NO2/c1-4-6-7-8-9-10-11-12-13-14-16-19(5-2)24-21(23)20-17-15-18-22(20)3/h19-20H,4-18H2,1-3H3
InChIKeyOXLUXMBJTCHLAO-UHFFFAOYSA-N
MW339.56 g/mol
LogP5.71
Rot. Bonds14

About pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate

pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate (PubChem CID 151405768) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentadecan-3-yl 1-methylpyrrolidine-2-carboxylate
PubChem CID151405768
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Namepentadecan-3-yl 1-methylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCC(CC)OC(=O)C1CCCN1C
InChIInChI=1S/C21H41NO2/c1-4-6-7-8-9-10-11-12-13-14-16-19(5-2)24-21(23)20-17-15-18-22(20)3/h19-20H,4-18H2,1-3H3
InChIKeyOXLUXMBJTCHLAO-UHFFFAOYSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.71
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 pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate (CID 151405768) is pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate is CCCCCCCCCCCCC(CC)OC(=O)C1CCCN1C.
What is the InChIKey of pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate?
The InChIKey is OXLUXMBJTCHLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO2/c1-4-6-7-8-9-10-11-12-13-14-16-19(5-2)24-21(23)20-17-15-18-22(20)3/h19-20H,4-18H2,1-3H3.
What are the key properties of pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate?
pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate has a molecular weight of 339.56 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-3-yl 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 151405768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).