1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C15H23NO5 — CID 5287387

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO5/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyDYXYXMNXNHISKL-MNOVXSKESA-N
MW297.35 g/mol
LogP2.28
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 5287387) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID5287387
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@H]1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO5/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyDYXYXMNXNHISKL-MNOVXSKESA-N
XLogP2.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
bis(3,3-dimethylbutyl) 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 67365697
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 11133646
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-[4-oxo-4-[(2-oxo-3-phenylpropyl)amino]butyl]pyrrolidine-1,2-dicarboxylate
CID 161271399
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 170014555
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287394

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 5287387) is 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@H]1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DYXYXMNXNHISKL-MNOVXSKESA-N. The full InChI is InChI=1S/C15H23NO5/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 5287387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).