1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid

C51H68N6O12 — CID 158494761

IUPAC1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1.CN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.O=C(OC1CCCC1)C1CNCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O4.C18H24N2O4.C14H18N2O4/c1-20-11-12-21(19(23)24-14-15-7-3-2-4-8-15)17(13-20)18(22)25-16-9-5-6-10-16;21-17(24-15-8-4-5-9-15)16-12-19-10-11-20(16)18(22)23-13-14-6-2-1-3-7-14;1-15-7-8-16(12(9-15)13(17)18)14(19)20-10-11-5-3-2-4-6-11/h2-4,7-8,16-17H,5-6,9-14H2,1H3;1-3,6-7,15-16,19H,4-5,8-13H2;2-6,12H,7-10H2,1H3,(H,17,18)
InChIKeyHJDHZKUMIQAZDN-UHFFFAOYSA-N
MW957.13 g/mol
LogP5.53
Rot. Bonds11

About 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid

1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 158494761) has the molecular formula C51H68N6O12 and a molecular weight of 957.13 g/mol. Its IUPAC name is 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID158494761
Molecular FormulaC51H68N6O12
Molecular Weight957.13 g/mol
Exact Mass956.49
IUPAC Name1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1.CN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.O=C(OC1CCCC1)C1CNCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O4.C18H24N2O4.C14H18N2O4/c1-20-11-12-21(19(23)24-14-15-7-3-2-4-8-15)17(13-20)18(22)25-16-9-5-6-10-16;21-17(24-15-8-4-5-9-15)16-12-19-10-11-20(16)18(22)23-13-14-6-2-1-3-7-14;1-15-7-8-16(12(9-15)13(17)18)14(19)20-10-11-5-3-2-4-6-11/h2-4,7-8,16-17H,5-6,9-14H2,1H3;1-3,6-7,15-16,19H,4-5,8-13H2;2-6,12H,7-10H2,1H3,(H,17,18)
InChIKeyHJDHZKUMIQAZDN-UHFFFAOYSA-N
XLogP5.53
TPSA197.03 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.13
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid with MolForge

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Related Compounds

1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
1-O-benzyl 2-O-cyclopentyl 4-(2-aminoethyl)piperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl 4-[2-(methylamino)ethyl]piperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;2-(methylamino)acetaldehyde
CID 158245617
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
CID 70866197
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
1-O-tert-butyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate
CID 67976605
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid (CID 158494761) is 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid is CN1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1.CN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.O=C(OC1CCCC1)C1CNCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is HJDHZKUMIQAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.C18H24N2O4.C14H18N2O4/c1-20-11-12-21(19(23)24-14-15-7-3-2-4-8-15)17(13-20)18(22)25-16-9-5-6-10-16;21-17(24-15-8-4-5-9-15)16-12-19-10-11-20(16)18(22)23-13-14-6-2-1-3-7-14;1-15-7-8-16(12(9-15)13(17)18)14(19)20-10-11-5-3-2-4-6-11/h2-4,7-8,16-17H,5-6,9-14H2,1H3;1-3,6-7,15-16,19H,4-5,8-13H2;2-6,12H,7-10H2,1H3,(H,17,18).
What are the key properties of 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 957.13 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-cyclopentyl 4-methylpiperazine-1,2-dicarboxylate;1-O-benzyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate;4-methyl-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 158494761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).