1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate

C12H18N2O4 — CID 124655941

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-8(7-13)5-6-9(14)10(15)17-4/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyKVJVGSUDWMVQKW-RKDXNWHRSA-N
MW254.29 g/mol
LogP1.45
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate (PubChem CID 124655941) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
PubChem CID124655941
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-8(7-13)5-6-9(14)10(15)17-4/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1
InChIKeyKVJVGSUDWMVQKW-RKDXNWHRSA-N
XLogP1.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-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 (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167
(2-methylpropan-2-yl)oxycarbonyl 5-cyano-1-methylpyrrolidine-2-carboxylate
CID 174934735
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate
CID 155936748
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate (CID 124655941) is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1CC[C@H](C#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate?
The InChIKey is KVJVGSUDWMVQKW-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-8(7-13)5-6-9(14)10(15)17-4/h8-9H,5-6H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.45, 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 (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 124655941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).