1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate

C19H28N2O4 — CID 171625967

IUPAC1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C)N1Cc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-14-11-20(18(23)25-19(2,3)4)13-16(17(22)24-5)21(14)12-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3
InChIKeyHFEFLTFRXIXNTL-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.67
Rot. Bonds3

About 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate (PubChem CID 171625967) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
PubChem CID171625967
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(C)N1Cc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-14-11-20(18(23)25-19(2,3)4)13-16(17(22)24-5)21(14)12-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3
InChIKeyHFEFLTFRXIXNTL-UHFFFAOYSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate
CID 177333627
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate (CID 171625967) is 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CC(C)N1Cc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate?
The InChIKey is HFEFLTFRXIXNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-11-20(18(23)25-19(2,3)4)13-16(17(22)24-5)21(14)12-15-9-7-6-8-10-15/h6-10,14,16H,11-13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 171625967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).