ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate

C9H15NO2 — CID 69044148

IUPACethyl (2S)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=CC1CC[C@@H](C(=O)OCC)N1
InChIInChI=1S/C9H15NO2/c1-3-7-5-6-8(10-7)9(11)12-4-2/h3,7-8,10H,1,4-6H2,2H3/t7?,8-/m0/s1
InChIKeyZAOGTANDWGQXED-MQWKRIRWSA-N
MW169.22 g/mol
LogP0.86
Rot. Bonds3

About ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate

ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 69044148) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-ethenylpyrrolidine-2-carboxylate
PubChem CID69044148
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (2S)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=CC1CC[C@@H](C(=O)OCC)N1
InChIInChI=1S/C9H15NO2/c1-3-7-5-6-8(10-7)9(11)12-4-2/h3,7-8,10H,1,4-6H2,2H3/t7?,8-/m0/s1
InChIKeyZAOGTANDWGQXED-MQWKRIRWSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14937675
Tert-butyl (2S,5R)-5-vinylpyrrolidine-2-carboxylate
CID 56849904
Tert-butyl (2S,5S)-5-vinylpyrrolidine-2-carboxylate
CID 68171111
Methyl (2S,5R)-5-allylpyrrolidine-2-carboxylate
CID 11073833
cis-5-Vinylproline
CID 15736008
trans-5-Vinyl-l-proline
CID 15736009
tert-butyl (2S,5R)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 57558964
Ethyl 4-vinylpyrrolidine-2-carboxylate
CID 129748782
4-Fluoro-4-allylproline methylester
CID 86592867
methyl (2S,5S)-5-prop-1-enylpyrrolidine-2-carboxylate
CID 123730106
tert-butyl (2S,4R,5S)-5-ethenyl-4-methylpyrrolidine-2-carboxylate
CID 132099996
Ethyl 2,3,3a,7a-tetrahydro-1h-indole-2-carboxylate
CID 56619108

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate (CID 69044148) is ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate is C=CC1CC[C@@H](C(=O)OCC)N1.
What is the InChIKey of ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is ZAOGTANDWGQXED-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-7-5-6-8(10-7)9(11)12-4-2/h3,7-8,10H,1,4-6H2,2H3/t7?,8-/m0/s1.
What are the key properties of ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate?
ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 69044148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).