prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate

C13H19NO4 — CID 67791043

IUPACprop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1/C=C(\C)C(C)=O
InChIInChI=1S/C13H19NO4/c1-4-5-18-13(17)14-8-12(16)7-11(14)6-9(2)10(3)15/h4,6,11-12,16H,1,5,7-8H2,2-3H3/b9-6+/t11-,12-/m1/s1
InChIKeyJMYZZJZZSYYVQE-BBBNCSCVSA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds4

About prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 67791043) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID67791043
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameprop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O)C[C@H]1/C=C(\C)C(C)=O
InChIInChI=1S/C13H19NO4/c1-4-5-18-13(17)14-8-12(16)7-11(14)6-9(2)10(3)15/h4,6,11-12,16H,1,5,7-8H2,2-3H3/b9-6+/t11-,12-/m1/s1
InChIKeyJMYZZJZZSYYVQE-BBBNCSCVSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 67791043) is prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O)C[C@H]1/C=C(\C)C(C)=O.
What is the InChIKey of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is JMYZZJZZSYYVQE-BBBNCSCVSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-5-18-13(17)14-8-12(16)7-11(14)6-9(2)10(3)15/h4,6,11-12,16H,1,5,7-8H2,2-3H3/b9-6+/t11-,12-/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-hydroxy-2-[(E)-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67791043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).