ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate

C11H17NO3 — CID 14443706

IUPACethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate
SMILESC=CC(C)N1C(=O)CC[C@H]1C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-8(3)12-9(6-7-10(12)13)11(14)15-5-2/h4,8-9H,1,5-7H2,2-3H3/t8?,9-/m0/s1
InChIKeyIASUEOYLTIRUHO-GKAPJAKFSA-N
MW211.26 g/mol
LogP1.12
Rot. Bonds4

About ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate (PubChem CID 14443706) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate
PubChem CID14443706
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate
SMILESC=CC(C)N1C(=O)CC[C@H]1C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-8(3)12-9(6-7-10(12)13)11(14)15-5-2/h4,8-9H,1,5-7H2,2-3H3/t8?,9-/m0/s1
InChIKeyIASUEOYLTIRUHO-GKAPJAKFSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate (CID 14443706) is ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate is C=CC(C)N1C(=O)CC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IASUEOYLTIRUHO-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-8(3)12-9(6-7-10(12)13)11(14)15-5-2/h4,8-9H,1,5-7H2,2-3H3/t8?,9-/m0/s1.
What are the key properties of ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-but-3-en-2-yl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 14443706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).