1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate

C19H34N2O6 — CID 23388612

IUPAC1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O6/c1-12(2)13-10-21(17(24)27-19(6,7)8)14(15(22)25-9)11-20(13)16(23)26-18(3,4)5/h12-14H,10-11H2,1-9H3
InChIKeyMKCYAYXCLBMLJE-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.04
Rot. Bonds2

About 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate (PubChem CID 23388612) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate
PubChem CID23388612
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Name1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O6/c1-12(2)13-10-21(17(24)27-19(6,7)8)14(15(22)25-9)11-20(13)16(23)26-18(3,4)5/h12-14H,10-11H2,1-9H3
InChIKeyMKCYAYXCLBMLJE-UHFFFAOYSA-N
XLogP3.04
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate 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

1,4-Di-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate
CID 22458573
(S)-1-tert-butyl 3-methyl 4-acetylpiperazine-1,3-dicarboxylate
CID 118252900
ethyl (2S)-1,4-bis(3-methylbutanoyl)piperazine-2-carboxylate
CID 96510490
methyl 2-[[(3R,5S)-1-(1-fluoroethyl)-5-methylpiperidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 163631907
1-O,4-O-ditert-butyl 2-O-methyl 2-(fluoromethyl)piperazine-1,2,4-tricarboxylate
CID 170331824
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate
CID 171493782
1-O-tert-butyl 3-O-methyl (3S)-4-[(3,3-difluorocyclobutyl)methyl]piperazine-1,3-dicarboxylate
CID 177898461
1-O-tert-butyl 3-O-methyl (3S)-4-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxylate
CID 177899179
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
tert-butyl (2S)-2-[(3R)-3-[bis[(2-methylpropan-2-yl)oxymethyl]amino]-2-oxopiperidin-1-yl]-3-methylbutanoate
CID 123507294
1-O-tert-butyl 3-O-methyl (3S)-4-butanoylpiperazine-1,3-dicarboxylate
CID 166439519
methyl (2S)-1,4-bis(3,3-dimethylbutanoyl)piperazine-2-carboxylate
CID 7049109

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate (CID 23388612) is 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)C(C(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate?
The InChIKey is MKCYAYXCLBMLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-12(2)13-10-21(17(24)27-19(6,7)8)14(15(22)25-9)11-20(13)16(23)26-18(3,4)5/h12-14H,10-11H2,1-9H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-methyl 5-propan-2-ylpiperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 23388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).