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

C12H21NO3 — CID 126550837

IUPACtert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(C)CCC=[N+]1[O-]
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(14)6-8-12(4)7-5-9-13(12)15/h9H,5-8H2,1-4H3
InChIKeyCJWNSHDZEQDOFM-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.24
Rot. Bonds3

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

tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate (PubChem CID 126550837) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
PubChem CID126550837
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(C)CCC=[N+]1[O-]
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(14)6-8-12(4)7-5-9-13(12)15/h9H,5-8H2,1-4H3
InChIKeyCJWNSHDZEQDOFM-UHFFFAOYSA-N
XLogP2.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate (CID 126550837) is tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate is CC(C)(C)OC(=O)CCC1(C)CCC=[N+]1[O-].
What is the InChIKey of tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
The InChIKey is CJWNSHDZEQDOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)6-8-12(4)7-5-9-13(12)15/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate?
tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate has a molecular weight of 227.30 g/mol, XLogP of 2.24, 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-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate is sourced from PubChem (CID 126550837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).