1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate

C20H27N3O4 — CID 154729938

IUPAC1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CC#N)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-15-12-22(18(24)27-20(2,3)4)13-17(10-11-21)23(15)19(25)26-14-16-8-6-5-7-9-16/h5-9,15,17H,10,12-14H2,1-4H3/t15-,17+/m1/s1
InChIKeyQRAWIFUBEVZCCD-WBVHZDCISA-N
MW373.45 g/mol
LogP3.55
Rot. Bonds3

About 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate (PubChem CID 154729938) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
PubChem CID154729938
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CC#N)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27N3O4/c1-15-12-22(18(24)27-20(2,3)4)13-17(10-11-21)23(15)19(25)26-14-16-8-6-5-7-9-16/h5-9,15,17H,10,12-14H2,1-4H3/t15-,17+/m1/s1
InChIKeyQRAWIFUBEVZCCD-WBVHZDCISA-N
XLogP3.55
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate (CID 154729938) is 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CC#N)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate?
The InChIKey is QRAWIFUBEVZCCD-WBVHZDCISA-N. The full InChI is InChI=1S/C20H27N3O4/c1-15-12-22(18(24)27-20(2,3)4)13-17(10-11-21)23(15)19(25)26-14-16-8-6-5-7-9-16/h5-9,15,17H,10,12-14H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 154729938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).