ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate

C11H17NO3 — CID 11499470

IUPACethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OCC)N1C(C)=O
InChIInChI=1S/C11H17NO3/c1-4-9-6-7-10(11(14)15-5-2)12(9)8(3)13/h4,9-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1
InChIKeySLSQCDHRIWDRRT-UWVGGRQHSA-N
MW211.26 g/mol
LogP1.12
Rot. Bonds3

About ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate

ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 11499470) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate
PubChem CID11499470
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@H]1CC[C@@H](C(=O)OCC)N1C(C)=O
InChIInChI=1S/C11H17NO3/c1-4-9-6-7-10(11(14)15-5-2)12(9)8(3)13/h4,9-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1
InChIKeySLSQCDHRIWDRRT-UWVGGRQHSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O1-Tert-butyl O2-methyl (2S,5R)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 11219034
1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11231000
Ditert-butyl (2S,5S)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 68171110
1-tert-Butyl 2-ethyl (2S)-5-(prop-2-en-1-yl)pyrrolidine-1,2-dicarboxylate
CID 68224302
ditert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 89413291
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784817
1-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]hept-6-en-1-one
CID 14784819
dimethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 15731700
Ethyl 2-acetyl-2-azabicyclo[2.2.1]hept-5ene-3-carboxylate
CID 85185900
1-O-tert-butyl 2-O-methyl (2R,5S)-2,5-bis(ethenyl)pyrrolidine-1,2-dicarboxylate
CID 102050143
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
CID 134969922
ethyl (2R,3S,5R)-3-ethenyl-5-(fluoromethyl)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 122216753

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate (CID 11499470) is ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate is C=C[C@H]1CC[C@@H](C(=O)OCC)N1C(C)=O.
What is the InChIKey of ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is SLSQCDHRIWDRRT-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-9-6-7-10(11(14)15-5-2)12(9)8(3)13/h4,9-10H,1,5-7H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate?
ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-1-acetyl-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11499470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).