ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate

C65H118N8O21 — CID 158849917

IUPACditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(C=O)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(CO)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(CO)C1.COC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6.2C16H30N2O5.C16H28N2O5/c1-15(2,3)24-13(21)18-9-10-19(14(22)25-16(4,5)6)17(7,11-18)12(20)23-8;3*1-14(2,3)22-12(20)17-8-9-18(16(7,10-17)11-19)13(21)23-15(4,5)6/h9-11H2,1-8H3;2*19H,8-11H2,1-7H3;11H,8-10H2,1-7H3
InChIKeyIZHWJPDPQRWUGO-UHFFFAOYSA-N
MW1347.69 g/mol
LogP9.29
Rot. Bonds4

About ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate

ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate (PubChem CID 158849917) has the molecular formula C65H118N8O21 and a molecular weight of 1347.69 g/mol. Its IUPAC name is ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate
PubChem CID158849917
Molecular FormulaC65H118N8O21
Molecular Weight1347.69 g/mol
Exact Mass1346.84
IUPAC Nameditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(C=O)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(CO)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(CO)C1.COC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O6.2C16H30N2O5.C16H28N2O5/c1-15(2,3)24-13(21)18-9-10-19(14(22)25-16(4,5)6)17(7,11-18)12(20)23-8;3*1-14(2,3)22-12(20)17-8-9-18(16(7,10-17)11-19)13(21)23-15(4,5)6/h9-11H2,1-8H3;2*19H,8-11H2,1-7H3;11H,8-10H2,1-7H3
InChIKeyIZHWJPDPQRWUGO-UHFFFAOYSA-N
XLogP9.29
TPSA320.15 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.69
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
CID 170330703
ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
CID 68769224
ditert-butyl 2-(hydroxymethyl)-2-prop-2-enylpiperazine-1,4-dicarboxylate
CID 118358736
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
CID 15212625
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate
CID 70700837
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 5-(2,2-dimethylpropanoyl)-5,8-diazaspiro[3.5]nonane-8-carboxylate
CID 126750138
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1,2-dicarboxylic acid
CID 90868223

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate?
The IUPAC name of ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate (CID 158849917) is ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate.
What is the SMILES notation for ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate?
The canonical SMILES for ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(C=O)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(CO)C1.CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(CO)C1.COC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate?
The InChIKey is IZHWJPDPQRWUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6.2C16H30N2O5.C16H28N2O5/c1-15(2,3)24-13(21)18-9-10-19(14(22)25-16(4,5)6)17(7,11-18)12(20)23-8;3*1-14(2,3)22-12(20)17-8-9-18(16(7,10-17)11-19)13(21)23-15(4,5)6/h9-11H2,1-8H3;2*19H,8-11H2,1-7H3;11H,8-10H2,1-7H3.
What are the key properties of ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate?
ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate has a molecular weight of 1347.69 g/mol, XLogP of 9.29, 4 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-formyl-2-methylpiperazine-1,4-dicarboxylate;bis(ditert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate);1-O,4-O-ditert-butyl 2-O-methyl 2-methylpiperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 158849917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).