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

C12H19NO5 — CID 176786602

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILES[2H][C@H]1C(C)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7?,8-/m0/s1/i6D/t6-,7?,8-
InChIKeyYTLCHNBFNGFDSD-QEUOSSHVSA-N
MW258.29 g/mol
LogP1.33
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 176786602) has the molecular formula C12H19NO5 and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID176786602
Molecular FormulaC12H19NO5
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILES[2H][C@H]1C(C)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7?,8-/m0/s1/i6D/t6-,7?,8-
InChIKeyYTLCHNBFNGFDSD-QEUOSSHVSA-N
XLogP1.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
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)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11749365
1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11702142
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
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
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 176786602) is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is [2H][C@H]1C(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)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YTLCHNBFNGFDSD-QEUOSSHVSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7?,8-/m0/s1/i6D/t6-,7?,8-.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 258.29 g/mol, XLogP of 1.33, 1 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-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176786602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).