ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate

C11H17NO2 — CID 101203262

IUPACethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate
SMILESC=CC(=C)C1CCCN1C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-9(3)10-7-6-8-12(10)11(13)14-5-2/h4,10H,1,3,5-8H2,2H3
InChIKeyHQORZNIVTMSCOM-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate

ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate (PubChem CID 101203262) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate
PubChem CID101203262
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate
SMILESC=CC(=C)C1CCCN1C(=O)OCC
InChIInChI=1S/C11H17NO2/c1-4-9(3)10-7-6-8-12(10)11(13)14-5-2/h4,10H,1,3,5-8H2,2H3
InChIKeyHQORZNIVTMSCOM-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
CID 3755290
2-Vinylpyrrolidine, N-BOC protected
CID 13905156
(2S)-N-tert-butoxycarbonyl-2-vinylpyrrolidine
CID 11084803
tert-Butyl (2R)-2-ethenylpyrrolidine-1-carboxylate
CID 12185972
Methyl 2-ethenylpyrrolidine-1-carboxylate
CID 13081452
1-Pyrrolidinecarboxylic acid, 2-(2-propenyl)-, methyl ester
CID 11062814
tert-butyl (2S)-2-prop-1-en-2-ylpyrrolidine-1-carboxylate
CID 11275862
tert-butyl (2S)-2-allylpyrrolidine-1-carboxylate
CID 15637736
tert-butyl (5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
CID 90048569
1-Pyrrolidinecarboxylic acid, 2-(3-buten-1-yl)-, 1,1-dimethylethyl ester
CID 90383960
Tert-butyl 2-ethenyl-3-fluoropyrrolidine-1-carboxylate
CID 174783895
tert-butyl (3S,5R)-2-ethenyl-3-fluoro-5-methylpyrrolidine-1-carboxylate
CID 177126152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate (CID 101203262) is ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate is C=CC(=C)C1CCCN1C(=O)OCC.
What is the InChIKey of ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate?
The InChIKey is HQORZNIVTMSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-9(3)10-7-6-8-12(10)11(13)14-5-2/h4,10H,1,3,5-8H2,2H3.
What are the key properties of ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate?
ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-buta-1,3-dien-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101203262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).