ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate

C20H39N3O6S — CID 77148405

IUPACditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)CN(CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C20H39N3O6S/c1-15(2)12-22(30(9,26)27)14-16-13-21(17(24)28-19(3,4)5)10-11-23(16)18(25)29-20(6,7)8/h15-16H,10-14H2,1-9H3
InChIKeyDTLIVPRHTOVBBH-UHFFFAOYSA-N
MW449.61 g/mol
LogP2.76
Rot. Bonds5

About ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 77148405) has the molecular formula C20H39N3O6S and a molecular weight of 449.61 g/mol. Its IUPAC name is ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate
PubChem CID77148405
Molecular FormulaC20H39N3O6S
Molecular Weight449.61 g/mol
Exact Mass449.26
IUPAC Nameditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)CN(CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C20H39N3O6S/c1-15(2)12-22(30(9,26)27)14-16-13-21(17(24)28-19(3,4)5)10-11-23(16)18(25)29-20(6,7)8/h15-16H,10-14H2,1-9H3
InChIKeyDTLIVPRHTOVBBH-UHFFFAOYSA-N
XLogP2.76
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-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

ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl (3R)-3-ethyl-4-methylsulfonylpiperazine-1-carboxylate
CID 174602342
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(methylsulfonyloxymethyl)piperazine-1-carboxylic acid
CID 175829504
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
ditert-butyl 2-(2-pyrrolidin-1-ylsulfonylethyl)piperazine-1,4-dicarboxylate
CID 22711412
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate (CID 77148405) is ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate is CC(C)CN(CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is DTLIVPRHTOVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O6S/c1-15(2)12-22(30(9,26)27)14-16-13-21(17(24)28-19(3,4)5)10-11-23(16)18(25)29-20(6,7)8/h15-16H,10-14H2,1-9H3.
What are the key properties of ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 449.61 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[2-methylpropyl(methylsulfonyl)amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 77148405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).