1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate

C13H24N2O4 — CID 124705348

IUPAC1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
SMILESCCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC
InChIInChI=1S/C13H24N2O4/c1-6-14-7-8-15(9-10(14)11(16)18-5)12(17)19-13(2,3)4/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyZVYNNXJISKMFMX-SNVBAGLBSA-N
MW272.34 g/mol
LogP1.10
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate (PubChem CID 124705348) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
PubChem CID124705348
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
SMILESCCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC
InChIInChI=1S/C13H24N2O4/c1-6-14-7-8-15(9-10(14)11(16)18-5)12(17)19-13(2,3)4/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyZVYNNXJISKMFMX-SNVBAGLBSA-N
XLogP1.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
CID 171506198
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
CID 171493307
2-O-tert-butyl 4-O-methyl (7R,8aR)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,4-dicarboxylate
CID 71561591
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
CID 90461653
ditert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1,4-dicarboxylate
CID 4055116
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640
tert-butyl (8aR)-2-[(3S,5R)-5-methoxycarbonyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 138583397
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate (CID 124705348) is 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate is CCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OC.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate?
The InChIKey is ZVYNNXJISKMFMX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-6-14-7-8-15(9-10(14)11(16)18-5)12(17)19-13(2,3)4/h10H,6-9H2,1-5H3/t10-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 124705348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).