1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

C14H24N2O5 — CID 11594589

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(CN(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5/h9-10H,7-8H2,1-6H3/t9?,10-/m0/s1
InChIKeyHTVQOYPXBQVMLO-AXDSSHIGSA-N
MW300.36 g/mol
LogP0.87
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11594589) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11594589
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(CN(C)C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5/h9-10H,7-8H2,1-6H3/t9?,10-/m0/s1
InChIKeyHTVQOYPXBQVMLO-AXDSSHIGSA-N
XLogP0.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 170014555
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-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
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-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 143834441
1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11702142
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11749365
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 11594589) is 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC(CN(C)C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is HTVQOYPXBQVMLO-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-14(2,3)21-13(19)16-10(12(18)20-6)7-9(11(16)17)8-15(4)5/h9-10H,7-8H2,1-6H3/t9?,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 300.36 g/mol, XLogP of 0.87, 3 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)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11594589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).