1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate

C30H48N4O11S — CID 160902962

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CC(C)=O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(C(=S)CC(C)=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O6.C15H24N2O5S/c1-10(18)8-12(19)16-6-7-17(11(9-16)13(20)22-5)14(21)23-15(2,3)4;1-10(18)8-12(23)16-6-7-17(11(9-16)13(19)21-5)14(20)22-15(2,3)4/h2*11H,6-9H2,1-5H3/t2*11-/m00/s1
InChIKeySPTJBHLMHVMULS-QHUNOZLZSA-N
MW672.80 g/mol
LogP1.97
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate (PubChem CID 160902962) has the molecular formula C30H48N4O11S and a molecular weight of 672.80 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate
PubChem CID160902962
Molecular FormulaC30H48N4O11S
Molecular Weight672.80 g/mol
Exact Mass672.30
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CC(C)=O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(C(=S)CC(C)=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24N2O6.C15H24N2O5S/c1-10(18)8-12(19)16-6-7-17(11(9-16)13(20)22-5)14(21)23-15(2,3)4;1-10(18)8-12(23)16-6-7-17(11(9-16)13(19)21-5)14(20)22-15(2,3)4/h2*11H,6-9H2,1-5H3/t2*11-/m00/s1
InChIKeySPTJBHLMHVMULS-QHUNOZLZSA-N
XLogP1.97
TPSA169.37 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
1-O-tert-butyl 3-O-methyl 4-(2,2,2-trifluoroacetyl)piperazine-1,3-dicarboxylate
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CID 66856939
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CID 170553356
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CID 95970021
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CID 124705348
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate (CID 160902962) is 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)CC(C)=O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(C(=S)CC(C)=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate?
The InChIKey is SPTJBHLMHVMULS-QHUNOZLZSA-N. The full InChI is InChI=1S/C15H24N2O6.C15H24N2O5S/c1-10(18)8-12(19)16-6-7-17(11(9-16)13(20)22-5)14(21)23-15(2,3)4;1-10(18)8-12(23)16-6-7-17(11(9-16)13(19)21-5)14(20)22-15(2,3)4/h2*11H,6-9H2,1-5H3/t2*11-/m00/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate has a molecular weight of 672.80 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate is sourced from PubChem (CID 160902962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).