methyl 1-hexanoylpyrrolidine-2-carboxylate

C12H21NO3 — CID 531525

IUPACmethyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCC(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C12H21NO3/c1-3-4-5-8-11(14)13-9-6-7-10(13)12(15)16-2/h10H,3-9H2,1-2H3
InChIKeyUJMPCCUZXBIYLS-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.73
Rot. Bonds5

About methyl 1-hexanoylpyrrolidine-2-carboxylate

methyl 1-hexanoylpyrrolidine-2-carboxylate (PubChem CID 531525) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 1-hexanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hexanoylpyrrolidine-2-carboxylate
PubChem CID531525
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 1-hexanoylpyrrolidine-2-carboxylate
SMILESCCCCCC(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C12H21NO3/c1-3-4-5-8-11(14)13-9-6-7-10(13)12(15)16-2/h10H,3-9H2,1-2H3
InChIKeyUJMPCCUZXBIYLS-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.73
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 methyl 1-hexanoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-hexanoylpyrrolidine-2-carboxylate (CID 531525) is methyl 1-hexanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-hexanoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-hexanoylpyrrolidine-2-carboxylate is CCCCCC(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-hexanoylpyrrolidine-2-carboxylate?
The InChIKey is UJMPCCUZXBIYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-4-5-8-11(14)13-9-6-7-10(13)12(15)16-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 1-hexanoylpyrrolidine-2-carboxylate?
methyl 1-hexanoylpyrrolidine-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hexanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 531525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).