tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate

C16H29NO3 — CID 166535252

IUPACtert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate
SMILESC=CC1CCCN1CCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-5-14-8-6-10-17(14)11-7-12-19-13-9-15(18)20-16(2,3)4/h5,14H,1,6-13H2,2-4H3
InChIKeyKACRSVVEBDYTEV-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate

tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate (PubChem CID 166535252) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate
PubChem CID166535252
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate
SMILESC=CC1CCCN1CCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-5-14-8-6-10-17(14)11-7-12-19-13-9-15(18)20-16(2,3)4/h5,14H,1,6-13H2,2-4H3
InChIKeyKACRSVVEBDYTEV-UHFFFAOYSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2S)-2-ethenyl-1-(3-ethoxypropyl)pyrrolidine
CID 156885523
tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 158205428
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
1-dodecyl-2-ethenylpyrrolidine
CID 5143353
1-butyl-2-ethenylpyrrolidine
CID 11332575
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
tert-butyl 3-[2-(2-cyclohexyloxyethoxy)ethoxy]propanoate
CID 170141063
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
3-[(2S)-2-ethenylpyrrolidin-1-yl]-N-ethylpropanamide
CID 156885488
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate?
The IUPAC name of tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate (CID 166535252) is tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate?
The canonical SMILES for tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate is C=CC1CCCN1CCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate?
The InChIKey is KACRSVVEBDYTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-14-8-6-10-17(14)11-7-12-19-13-9-15(18)20-16(2,3)4/h5,14H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate?
tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate has a molecular weight of 283.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-ethenylpyrrolidin-1-yl)propoxy]propanoate is sourced from PubChem (CID 166535252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).