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

C41H62ClN5O13 — CID 160630226

IUPAC4-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
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)O.CCOC.CON(C)C(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C20H29N3O6.C18H24N2O6.C3H8O.ClH/c1-20(2,3)29-19(26)23-12-11-22(13-16(23)17(24)21(4)27-5)18(25)28-14-15-9-7-6-8-10-15;1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13;1-3-4-2;/h6-10,16H,11-14H2,1-5H3;4-8,14H,9-12H2,1-3H3,(H,21,22);3H2,1-2H3;1H
InChIKeyYRDGHCMDAHVDIL-UHFFFAOYSA-N
MW868.42 g/mol
LogP5.67
Rot. Bonds8

About 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

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 (PubChem CID 160630226) has the molecular formula C41H62ClN5O13 and a molecular weight of 868.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160630226
Molecular FormulaC41H62ClN5O13
Molecular Weight868.42 g/mol
Exact Mass867.40
IUPAC Name4-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
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)O.CCOC.CON(C)C(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C20H29N3O6.C18H24N2O6.C3H8O.ClH/c1-20(2,3)29-19(26)23-12-11-22(13-16(23)17(24)21(4)27-5)18(25)28-14-15-9-7-6-8-10-15;1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13;1-3-4-2;/h6-10,16H,11-14H2,1-5H3;4-8,14H,9-12H2,1-3H3,(H,21,22);3H2,1-2H3;1H
InChIKeyYRDGHCMDAHVDIL-UHFFFAOYSA-N
XLogP5.67
TPSA194.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.42
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
(2R)-2-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 155669456
4-O-benzyl 1-O-tert-butyl (2S)-2-(1-methylimidazole-2-carbonyl)piperazine-1,4-dicarboxylate
CID 129463343
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
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)O.CCOC.CON(C)C(=O)C1CN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 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?
The InChIKey is YRDGHCMDAHVDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6.C18H24N2O6.C3H8O.ClH/c1-20(2,3)29-19(26)23-12-11-22(13-16(23)17(24)21(4)27-5)18(25)28-14-15-9-7-6-8-10-15;1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13;1-3-4-2;/h6-10,16H,11-14H2,1-5H3;4-8,14H,9-12H2,1-3H3,(H,21,22);3H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 868.42 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160630226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).