hexyl 1-hexanoylpyrrolidine-2-carboxylate

C17H31NO3 — CID 91695499

IUPAChexyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C17H31NO3/c1-3-5-7-9-14-21-17(20)15-11-10-13-18(15)16(19)12-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyVDSZTMZBBXBQAJ-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.68
Rot. Bonds10

About hexyl 1-hexanoylpyrrolidine-2-carboxylate

hexyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 91695499) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is hexyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID91695499
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namehexyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)CCCCC
InChIInChI=1S/C17H31NO3/c1-3-5-7-9-14-21-17(20)15-11-10-13-18(15)16(19)12-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyVDSZTMZBBXBQAJ-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.68
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 hexyl 1-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-hexanoylpyrrolidine-2-carboxylate (CID 91695499) is hexyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)CCCCC.
What is the InChIKey of hexyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is VDSZTMZBBXBQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-5-7-9-14-21-17(20)15-11-10-13-18(15)16(19)12-8-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of hexyl 1-hexanoylpyrrolidine-2-carboxylate?
hexyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).