4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate

C33H48N4O6 — CID 161087468

IUPAC4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4.C14H20N2O2/c1-14-11-20(17(22)24-13-16-9-7-6-8-10-16)12-15(2)21(14)18(23)25-19(3,4)5;1-11-8-16(9-12(2)15-11)14(17)18-10-13-6-4-3-5-7-13/h6-10,14-15H,11-13H2,1-5H3;3-7,11-12,15H,8-10H2,1-2H3/t14-,15+;11-,12+
InChIKeyUGSFWKLDGYAPSZ-CRVOAERTSA-N
MW596.77 g/mol
LogP5.66
Rot. Bonds4

About 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate

4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 161087468) has the molecular formula C33H48N4O6 and a molecular weight of 596.77 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID161087468
Molecular FormulaC33H48N4O6
Molecular Weight596.77 g/mol
Exact Mass596.36
IUPAC Name4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4.C14H20N2O2/c1-14-11-20(17(22)24-13-16-9-7-6-8-10-16)12-15(2)21(14)18(23)25-19(3,4)5;1-11-8-16(9-12(2)15-11)14(17)18-10-13-6-4-3-5-7-13/h6-10,14-15H,11-13H2,1-5H3;3-7,11-12,15H,8-10H2,1-2H3/t14-,15+;11-,12+
InChIKeyUGSFWKLDGYAPSZ-CRVOAERTSA-N
XLogP5.66
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate 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

tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
CID 154729938
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 163335581
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of 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) is 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1.C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is UGSFWKLDGYAPSZ-CRVOAERTSA-N. The full InChI is InChI=1S/C19H28N2O4.C14H20N2O2/c1-14-11-20(17(22)24-13-16-9-7-6-8-10-16)12-15(2)21(14)18(23)25-19(3,4)5;1-11-8-16(9-12(2)15-11)14(17)18-10-13-6-4-3-5-7-13/h6-10,14-15H,11-13H2,1-5H3;3-7,11-12,15H,8-10H2,1-2H3/t14-,15+;11-,12+.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate?
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 596.77 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 161087468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).