1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate

C18H32N2O7 — CID 170330703

IUPAC1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
SMILESCOCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-16(2,3)26-14(22)19-9-10-20(15(23)27-17(4,5)6)18(11-19,12-24-7)13(21)25-8/h9-12H2,1-8H3
InChIKeyBGHXFITUDPSHGX-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.03
Rot. Bonds3

About 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate (PubChem CID 170330703) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
PubChem CID170330703
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Name1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate
SMILESCOCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-16(2,3)26-14(22)19-9-10-20(15(23)27-17(4,5)6)18(11-19,12-24-7)13(21)25-8/h9-12H2,1-8H3
InChIKeyBGHXFITUDPSHGX-UHFFFAOYSA-N
XLogP2.03
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
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CID 70700837
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
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1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
5-O-tert-butyl 2-O-methyl 2-amino-5-azaspiro[2.4]heptane-2,5-dicarboxylate
CID 84712725
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate (CID 170330703) is 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate is COCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate?
The InChIKey is BGHXFITUDPSHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-16(2,3)26-14(22)19-9-10-20(15(23)27-17(4,5)6)18(11-19,12-24-7)13(21)25-8/h9-12H2,1-8H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-methyl 2-(methoxymethyl)piperazine-1,2,4-tricarboxylate is sourced from PubChem (CID 170330703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).