acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid

C39H60BCuN3O14 — CID 157099569

IUPACacetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid
SMILESCC(=O)O.CC(=O)O.COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(c2ccccc2)CCN1C(=O)OC(C)(C)C.OB(O)c1ccccc1.[Cu]
InChIInChI=1S/C17H24N2O4.C12H21NO4.C6H7BO2.2C2H4O2.Cu/c1-17(2,3)23-16(21)19-11-10-18(12-14(19)15(20)22-4)13-8-6-5-7-9-13;1-12(2,3)17-11(15)13-8-6-5-7-9(13)10(14)16-4;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4;/h5-9,14H,10-12H2,1-4H3;9H,5-8H2,1-4H3;1-5,8-9H;2*1H3,(H,3,4);/t14-;9-;;;;/m00..../s1
InChIKeyZGKCLIVKAZQMEH-GSBZKIIWSA-N
MW869.27 g/mol
LogP3.78
Rot. Bonds4

About acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid

acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid (PubChem CID 157099569) has the molecular formula C39H60BCuN3O14 and a molecular weight of 869.27 g/mol. Its IUPAC name is acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid.

Molecular Properties

Compound Nameacetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid
PubChem CID157099569
Molecular FormulaC39H60BCuN3O14
Molecular Weight869.27 g/mol
Exact Mass868.35
IUPAC Nameacetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid
SMILESCC(=O)O.CC(=O)O.COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(c2ccccc2)CCN1C(=O)OC(C)(C)C.OB(O)c1ccccc1.[Cu]
InChIInChI=1S/C17H24N2O4.C12H21NO4.C6H7BO2.2C2H4O2.Cu/c1-17(2,3)23-16(21)19-11-10-18(12-14(19)15(20)22-4)13-8-6-5-7-9-13;1-12(2,3)17-11(15)13-8-6-5-7-9(13)10(14)16-4;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4;/h5-9,14H,10-12H2,1-4H3;9H,5-8H2,1-4H3;1-5,8-9H;2*1H3,(H,3,4);/t14-;9-;;;;/m00..../s1
InChIKeyZGKCLIVKAZQMEH-GSBZKIIWSA-N
XLogP3.78
TPSA229.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.27
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid with MolForge

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Related Compounds

2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
CID 67516677
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid?
The IUPAC name of acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid (CID 157099569) is acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid.
What is the SMILES notation for acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid?
The canonical SMILES for acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid is CC(=O)O.CC(=O)O.COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CN(c2ccccc2)CCN1C(=O)OC(C)(C)C.OB(O)c1ccccc1.[Cu].
What is the InChIKey of acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid?
The InChIKey is ZGKCLIVKAZQMEH-GSBZKIIWSA-N. The full InChI is InChI=1S/C17H24N2O4.C12H21NO4.C6H7BO2.2C2H4O2.Cu/c1-17(2,3)23-16(21)19-11-10-18(12-14(19)15(20)22-4)13-8-6-5-7-9-13;1-12(2,3)17-11(15)13-8-6-5-7-9(13)10(14)16-4;8-7(9)6-4-2-1-3-5-6;2*1-2(3)4;/h5-9,14H,10-12H2,1-4H3;9H,5-8H2,1-4H3;1-5,8-9H;2*1H3,(H,3,4);/t14-;9-;;;;/m00..../s1.
What are the key properties of acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid?
acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid has a molecular weight of 869.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid is sourced from PubChem (CID 157099569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).