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

C14H21N3O5 — CID 170014555

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C[C@H](N)C#N)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O5/c1-14(2,3)22-13(20)17-10(12(19)21-4)6-8(11(17)18)5-9(16)7-15/h8-10H,5-6,16H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyOOKVJYOHKVGPIL-UTLUCORTSA-N
MW311.34 g/mol
LogP0.55
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 170014555) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID170014555
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C[C@H](N)C#N)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O5/c1-14(2,3)22-13(20)17-10(12(19)21-4)6-8(11(17)18)5-9(16)7-15/h8-10H,5-6,16H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyOOKVJYOHKVGPIL-UTLUCORTSA-N
XLogP0.55
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
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-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
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,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
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-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
1-O-tert-butyl 2-O-methyl (2S)-4-(4-chlorobenzoyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11749365

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate (CID 170014555) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](C[C@H](N)C#N)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is OOKVJYOHKVGPIL-UTLUCORTSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-14(2,3)22-13(20)17-10(12(19)21-4)6-8(11(17)18)5-9(16)7-15/h8-10H,5-6,16H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 311.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(2S)-2-amino-2-cyanoethyl]-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 170014555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).