3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate

C13H25NO2 — CID 58545291

IUPAC3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCN1CCCC1
InChIInChI=1S/C13H25NO2/c1-4-13(2,3)12(15)16-11-7-10-14-8-5-6-9-14/h4-11H2,1-3H3
InChIKeyLAODBLMGCFJIIV-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.45
Rot. Bonds6

About 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate

3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate (PubChem CID 58545291) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate
PubChem CID58545291
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCN1CCCC1
InChIInChI=1S/C13H25NO2/c1-4-13(2,3)12(15)16-11-7-10-14-8-5-6-9-14/h4-11H2,1-3H3
InChIKeyLAODBLMGCFJIIV-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.45
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 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate (CID 58545291) is 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate?
The InChIKey is LAODBLMGCFJIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-13(2,3)12(15)16-11-7-10-14-8-5-6-9-14/h4-11H2,1-3H3.
What are the key properties of 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate?
3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate has a molecular weight of 227.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58545291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).