octyl pyrrolidine-2-carboxylate

C13H25NO2 — CID 19991669

IUPACoctyl pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-7-11-16-13(15)12-9-8-10-14-12/h12,14H,2-11H2,1H3
InChIKeyNXBSAAFMZKTMLD-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.64
Rot. Bonds8

About octyl pyrrolidine-2-carboxylate

octyl pyrrolidine-2-carboxylate (PubChem CID 19991669) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is octyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl pyrrolidine-2-carboxylate
PubChem CID19991669
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameoctyl pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1
InChIInChI=1S/C13H25NO2/c1-2-3-4-5-6-7-11-16-13(15)12-9-8-10-14-12/h12,14H,2-11H2,1H3
InChIKeyNXBSAAFMZKTMLD-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 octyl pyrrolidine-2-carboxylate?
The IUPAC name of octyl pyrrolidine-2-carboxylate (CID 19991669) is octyl pyrrolidine-2-carboxylate.
What is the SMILES notation for octyl pyrrolidine-2-carboxylate?
The canonical SMILES for octyl pyrrolidine-2-carboxylate is CCCCCCCCOC(=O)C1CCCN1.
What is the InChIKey of octyl pyrrolidine-2-carboxylate?
The InChIKey is NXBSAAFMZKTMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-11-16-13(15)12-9-8-10-14-12/h12,14H,2-11H2,1H3.
What are the key properties of octyl pyrrolidine-2-carboxylate?
octyl pyrrolidine-2-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 19991669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).