1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate

C14H22N2O5 — CID 11702142

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
SMILES[2H][C@H]1/C(=C\N(C)C)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5/h8,10H,7H2,1-6H3/b9-8+/t10-/m0/s1/i7D/t7-,10-
InChIKeyCKFRFTGDFFZNTM-JJVBYOKTSA-N
MW299.35 g/mol
LogP1.14
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11702142) has the molecular formula C14H22N2O5 and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11702142
Molecular FormulaC14H22N2O5
Molecular Weight299.35 g/mol
Exact Mass299.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
SMILES[2H][C@H]1/C(=C\N(C)C)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5/h8,10H,7H2,1-6H3/b9-8+/t10-/m0/s1/i7D/t7-,10-
InChIKeyCKFRFTGDFFZNTM-JJVBYOKTSA-N
XLogP1.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate
CID 11808814
methyl 4-(dimethylaminomethylidene)-1-(2-iodobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 68721447
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 66873319
1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate (CID 11702142) is 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate is [2H][C@H]1/C(=C\N(C)C)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is CKFRFTGDFFZNTM-JJVBYOKTSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5/h8,10H,7H2,1-6H3/b9-8+/t10-/m0/s1/i7D/t7-,10-.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 299.35 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11702142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).