tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate

C13H23NO3 — CID 140770299

IUPACtert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
SMILESCC1=[N+]([O-])C(C)(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3/c1-10-6-8-13(5,14(10)16)9-7-11(15)17-12(2,3)4/h6-9H2,1-5H3
InChIKeyJGDXGCQYJLIMLR-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate

tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate (PubChem CID 140770299) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
PubChem CID140770299
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
SMILESCC1=[N+]([O-])C(C)(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H23NO3/c1-10-6-8-13(5,14(10)16)9-7-11(15)17-12(2,3)4/h6-9H2,1-5H3
InChIKeyJGDXGCQYJLIMLR-UHFFFAOYSA-N
XLogP2.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-Diethyl-1-oxido-3,4-dihydro-2h-pyrrol-2-yl)propanoic acid
CID 168433349
Methyl 3-(2,5-diethyl-1-oxido-3,4-dihydro-2h-pyrrol-2-yl)propanoate
CID 168433354
Ethyl 4-decyl-2,5,5-trimethyl-1-oxido-3,4-dihydropyrrol-1-ium-3-carboxylate
CID 10925831
Tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
CID 126550837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate (CID 140770299) is tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate is CC1=[N+]([O-])C(C)(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
The InChIKey is JGDXGCQYJLIMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10-6-8-13(5,14(10)16)9-7-11(15)17-12(2,3)4/h6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate has a molecular weight of 241.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate is sourced from PubChem (CID 140770299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).