prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate

C14H21NO4 — CID 57315470

IUPACprop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OC)C[C@H]1C=C(C)C(C)=O
InChIInChI=1S/C14H21NO4/c1-5-6-19-14(17)15-9-13(18-4)8-12(15)7-10(2)11(3)16/h5,7,12-13H,1,6,8-9H2,2-4H3/t12-,13-/m1/s1
InChIKeyIJOBMMKMYDDRHP-CHWSQXEVSA-N
MW267.32 g/mol
LogP1.93
Rot. Bonds5

About prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 57315470) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
PubChem CID57315470
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameprop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OC)C[C@H]1C=C(C)C(C)=O
InChIInChI=1S/C14H21NO4/c1-5-6-19-14(17)15-9-13(18-4)8-12(15)7-10(2)11(3)16/h5,7,12-13H,1,6,8-9H2,2-4H3/t12-,13-/m1/s1
InChIKeyIJOBMMKMYDDRHP-CHWSQXEVSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
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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Related Compounds

prop-2-enyl (2S,4R)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methoxypyrrolidine-1-carboxylate
CID 173344672
prop-2-enyl (2S,4S)-2-[(E)-4-[(2R,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methoxypyrrolidine-1-carboxylate
CID 173344794
prop-2-enyl (2S,4R)-2-[4-[(2R,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-4-methoxypyrrolidine-1-carboxylate
CID 173344675
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
(5R,6S)-6-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-3-[(E)-1-[(2S,4S)-4-methoxy-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173370856
prop-2-enyl (2S,4R)-2-[2-methyl-3-[methyl(methylsulfamoyl)amino]prop-1-enyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57325278
prop-2-enyl (2S,4S)-4-acetylsulfanyl-2-(3-amino-2-methyl-3-methylsulfonylprop-1-enyl)pyrrolidine-1-carboxylate
CID 173348159
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
(2R,4R)-2-formyl-4-methoxypyrrolidine-1-carboxylic acid
CID 134282102
prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57199298
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate (CID 57315470) is prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OC)C[C@H]1C=C(C)C(C)=O.
What is the InChIKey of prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is IJOBMMKMYDDRHP-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-6-19-14(17)15-9-13(18-4)8-12(15)7-10(2)11(3)16/h5,7,12-13H,1,6,8-9H2,2-4H3/t12-,13-/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-methoxy-2-(2-methyl-3-oxobut-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57315470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).