butyl 1-hexanoylpyrrolidine-2-carboxylate

C15H27NO3 — CID 91695496

IUPACbutyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCC(=O)N1CCCC1C(=O)OCCCC
InChIInChI=1S/C15H27NO3/c1-3-5-7-10-14(17)16-11-8-9-13(16)15(18)19-12-6-4-2/h13H,3-12H2,1-2H3
InChIKeyXYHCQGIXXAWTQC-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.90
Rot. Bonds8

About butyl 1-hexanoylpyrrolidine-2-carboxylate

butyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 91695496) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is butyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID91695496
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namebutyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCC(=O)N1CCCC1C(=O)OCCCC
InChIInChI=1S/C15H27NO3/c1-3-5-7-10-14(17)16-11-8-9-13(16)15(18)19-12-6-4-2/h13H,3-12H2,1-2H3
InChIKeyXYHCQGIXXAWTQC-UHFFFAOYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 1-hexanoylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 1-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-hexanoylpyrrolidine-2-carboxylate (CID 91695496) is butyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCC(=O)N1CCCC1C(=O)OCCCC.
What is the InChIKey of butyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is XYHCQGIXXAWTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-5-7-10-14(17)16-11-8-9-13(16)15(18)19-12-6-4-2/h13H,3-12H2,1-2H3.
What are the key properties of butyl 1-hexanoylpyrrolidine-2-carboxylate?
butyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91695496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).