1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate

C25H46N4O8 — CID 91577854

IUPAC1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate
SMILESCCCN1CCN(C(=O)OC(C)(C)C)CC1C(=O)OC.COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C14H26N2O4.C11H20N2O4/c1-6-7-15-8-9-16(10-11(15)12(17)19-5)13(18)20-14(2,3)4;1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h11H,6-10H2,1-5H3;8,12H,5-7H2,1-4H3
InChIKeyQMKJMQFDWFGYOF-UHFFFAOYSA-N
MW530.66 g/mol
LogP1.86
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate (PubChem CID 91577854) has the molecular formula C25H46N4O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate
PubChem CID91577854
Molecular FormulaC25H46N4O8
Molecular Weight530.66 g/mol
Exact Mass530.33
IUPAC Name1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate
SMILESCCCN1CCN(C(=O)OC(C)(C)C)CC1C(=O)OC.COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C14H26N2O4.C11H20N2O4/c1-6-7-15-8-9-16(10-11(15)12(17)19-5)13(18)20-14(2,3)4;1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h11H,6-10H2,1-5H3;8,12H,5-7H2,1-4H3
InChIKeyQMKJMQFDWFGYOF-UHFFFAOYSA-N
XLogP1.86
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
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CID 171506198
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
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CID 57362699
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CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
CID 66656818
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
tert-butyl 3-(cyclobutylcarbamoyl)piperazine-1-carboxylate
CID 146026822
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate (CID 91577854) is 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate is CCCN1CCN(C(=O)OC(C)(C)C)CC1C(=O)OC.COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate?
The InChIKey is QMKJMQFDWFGYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C11H20N2O4/c1-6-7-15-8-9-16(10-11(15)12(17)19-5)13(18)20-14(2,3)4;1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h11H,6-10H2,1-5H3;8,12H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate has a molecular weight of 530.66 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl piperazine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 4-propylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 91577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).