1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate

C20H36N2O5 — CID 174069546

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CN(CCC(C)(C)[C@@H](C)C(C)=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-14(15(2)23)20(6,7)9-10-21-11-12-22(16(13-21)17(24)26-8)18(25)27-19(3,4)5/h14,16H,9-13H2,1-8H3/t14-,16+/m0/s1
InChIKeyPBJFQNIJXQPAQP-GOEBONIOSA-N
MW384.52 g/mol
LogP2.72
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate (PubChem CID 174069546) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate
PubChem CID174069546
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CN(CCC(C)(C)[C@@H](C)C(C)=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5/c1-14(15(2)23)20(6,7)9-10-21-11-12-22(16(13-21)17(24)26-8)18(25)27-19(3,4)5/h14,16H,9-13H2,1-8H3/t14-,16+/m0/s1
InChIKeyPBJFQNIJXQPAQP-GOEBONIOSA-N
XLogP2.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
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1-O-tert-butyl 2-O-methyl (2R)-4-[(4S)-4-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-5-oxo-5-phenylmethoxypentyl]piperazine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
1-O-tert-butyl 2-O-methyl 4-[4-(4-fluorophenyl)but-3-ynyl]piperazine-1,2-dicarboxylate
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dimethyl 4-(2-methylpropyl)piperazine-1,2-dicarboxylate
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(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)piperazine-2-carboxylic acid
CID 51440445
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
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1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
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
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate (CID 174069546) is 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate is COC(=O)[C@H]1CN(CCC(C)(C)[C@@H](C)C(C)=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate?
The InChIKey is PBJFQNIJXQPAQP-GOEBONIOSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-14(15(2)23)20(6,7)9-10-21-11-12-22(16(13-21)17(24)26-8)18(25)27-19(3,4)5/h14,16H,9-13H2,1-8H3/t14-,16+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate has a molecular weight of 384.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4-[(4R)-3,3,4-trimethyl-5-oxohexyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 174069546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).