ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate

C11H17NO3 — CID 10375858

IUPACethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC/C=C/N1C(=O)CC[C@H]1C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-3-5-8-12-9(6-7-10(12)13)11(14)15-4-2/h5,8-9H,3-4,6-7H2,1-2H3/b8-5+/t9-/m0/s1
InChIKeyQEMHEUATNMUHPM-QRJSTWQJSA-N
MW211.26 g/mol
LogP1.46
Rot. Bonds4

About ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 10375858) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID10375858
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate
SMILESCC/C=C/N1C(=O)CC[C@H]1C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-3-5-8-12-9(6-7-10(12)13)11(14)15-4-2/h5,8-9H,3-4,6-7H2,1-2H3/b8-5+/t9-/m0/s1
InChIKeyQEMHEUATNMUHPM-QRJSTWQJSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate (CID 10375858) is ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate is CC/C=C/N1C(=O)CC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QEMHEUATNMUHPM-QRJSTWQJSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-5-8-12-9(6-7-10(12)13)11(14)15-4-2/h5,8-9H,3-4,6-7H2,1-2H3/b8-5+/t9-/m0/s1.
What are the key properties of ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(E)-but-1-enyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10375858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).