methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate

C11H17NO4 — CID 11195506

IUPACmethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1NCC[C@@H]1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-3-16-10(13)5-4-9-8(6-7-12-9)11(14)15-2/h4-5,8-9,12H,3,6-7H2,1-2H3/b5-4+/t8-,9-/m0/s1
InChIKeyGORNJHCIRGYSEF-HXQNXIEXSA-N
MW227.26 g/mol
LogP0.26
Rot. Bonds4

About methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate

methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate (PubChem CID 11195506) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate
PubChem CID11195506
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1NCC[C@@H]1C(=O)OC
InChIInChI=1S/C11H17NO4/c1-3-16-10(13)5-4-9-8(6-7-12-9)11(14)15-2/h4-5,8-9,12H,3,6-7H2,1-2H3/b5-4+/t8-,9-/m0/s1
InChIKeyGORNJHCIRGYSEF-HXQNXIEXSA-N
XLogP0.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-2-methylpyrrolidine-3-carboxylate
CID 155921196
ethyl 3-pyrrolidin-3-ylprop-2-enoate
CID 54435450
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
diethyl (2S,3S)-pyrrolidine-2,3-dicarboxylate
CID 99768949
methyl 2-ethyl-3-methylpiperidine-4-carboxylate
CID 83915229
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate
CID 11259936
methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 105450407
methyl (2S,3S)-2-(3-methoxy-3-oxopropyl)pyrrolidine-3-carboxylate
CID 11769862
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate (CID 11195506) is methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate is CCOC(=O)/C=C/[C@@H]1NCC[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate?
The InChIKey is GORNJHCIRGYSEF-HXQNXIEXSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-16-10(13)5-4-9-8(6-7-12-9)11(14)15-2/h4-5,8-9,12H,3,6-7H2,1-2H3/b5-4+/t8-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate?
methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 11195506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).