pentyl 1-hexanoylpyrrolidine-2-carboxylate

C16H29NO3 — CID 91695498

IUPACpentyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C16H29NO3/c1-3-5-7-11-15(18)17-12-9-10-14(17)16(19)20-13-8-6-4-2/h14H,3-13H2,1-2H3
InChIKeyLRQIPNZLIHLHDF-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.29
Rot. Bonds9

About pentyl 1-hexanoylpyrrolidine-2-carboxylate

pentyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 91695498) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is pentyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID91695498
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namepentyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C16H29NO3/c1-3-5-7-11-15(18)17-12-9-10-14(17)16(19)20-13-8-6-4-2/h14H,3-13H2,1-2H3
InChIKeyLRQIPNZLIHLHDF-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.29
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 pentyl 1-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-hexanoylpyrrolidine-2-carboxylate (CID 91695498) is pentyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)CCCCC.
What is the InChIKey of pentyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is LRQIPNZLIHLHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-3-5-7-11-15(18)17-12-9-10-14(17)16(19)20-13-8-6-4-2/h14H,3-13H2,1-2H3.
What are the key properties of pentyl 1-hexanoylpyrrolidine-2-carboxylate?
pentyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).