4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate

C22H28N4O5 — CID 129463343

IUPAC4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
SMILESCn1ccnc1C(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O5/c1-22(2,3)31-21(29)26-13-12-25(20(28)30-15-16-8-6-5-7-9-16)14-17(26)18(27)19-23-10-11-24(19)4/h5-11,17H,12-15H2,1-4H3/t17-/m0/s1
InChIKeyXNXPFPGYTGDSCF-KRWDZBQOSA-N
MW428.49 g/mol
LogP2.86
Rot. Bonds4

About 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate (PubChem CID 129463343) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
PubChem CID129463343
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
SMILESCn1ccnc1C(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O5/c1-22(2,3)31-21(29)26-13-12-25(20(28)30-15-16-8-6-5-7-9-16)14-17(26)18(27)19-23-10-11-24(19)4/h5-11,17H,12-15H2,1-4H3/t17-/m0/s1
InChIKeyXNXPFPGYTGDSCF-KRWDZBQOSA-N
XLogP2.86
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-methylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70281069
4-O-benzyl 1-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
CID 160630226
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(4-ethoxycarbonyl-1-methylpyrazol-5-yl)oxyethyl]piperazine-1,4-dicarboxylate
CID 90906425
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate (CID 129463343) is 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate is Cn1ccnc1C(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate?
The InChIKey is XNXPFPGYTGDSCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-22(2,3)31-21(29)26-13-12-25(20(28)30-15-16-8-6-5-7-9-16)14-17(26)18(27)19-23-10-11-24(19)4/h5-11,17H,12-15H2,1-4H3/t17-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 129463343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).