tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate

C13H25NO2 — CID 67953820

IUPACtert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate
SMILESCCC1CCCN1CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-11-7-6-9-14(11)10-8-12(15)16-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyJTZGAEZMLYIZNC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate

tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate (PubChem CID 67953820) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate
PubChem CID67953820
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate
SMILESCCC1CCCN1CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-5-11-7-6-9-14(11)10-8-12(15)16-13(2,3)4/h11H,5-10H2,1-4H3
InChIKeyJTZGAEZMLYIZNC-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate (CID 67953820) is tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate is CCC1CCCN1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate?
The InChIKey is JTZGAEZMLYIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-11-7-6-9-14(11)10-8-12(15)16-13(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate?
tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate has a molecular weight of 227.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethylpyrrolidin-1-yl)propanoate is sourced from PubChem (CID 67953820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).