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

C62H91N9O13 — CID 158245617

IUPAC1-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
SMILESCNCC=O.CNCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.NCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.O=C(OC1CCCC1)C1CNCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O4.C20H29N3O4.C18H24N2O4.C3H7NO/c1-22-11-12-23-13-14-24(21(26)27-16-17-7-3-2-4-8-17)19(15-23)20(25)28-18-9-5-6-10-18;21-10-11-22-12-13-23(20(25)26-15-16-6-2-1-3-7-16)18(14-22)19(24)27-17-8-4-5-9-17;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;1-4-2-3-5/h2-4,7-8,18-19,22H,5-6,9-16H2,1H3;1-3,6-7,17-18H,4-5,8-15,21H2;1-3,6-7,15-16,19H,4-5,8-13H2;3-4H,2H2,1H3
InChIKeyGGBSOVBAHMHWDL-UHFFFAOYSA-N
MW1170.46 g/mol
LogP5.26
Rot. Bonds19

About 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

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 (PubChem CID 158245617) has the molecular formula C62H91N9O13 and a molecular weight of 1170.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158245617
Molecular FormulaC62H91N9O13
Molecular Weight1170.46 g/mol
Exact Mass1169.67
IUPAC Name1-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
SMILESCNCC=O.CNCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.NCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.O=C(OC1CCCC1)C1CNCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31N3O4.C20H29N3O4.C18H24N2O4.C3H7NO/c1-22-11-12-23-13-14-24(21(26)27-16-17-7-3-2-4-8-17)19(15-23)20(25)28-18-9-5-6-10-18;21-10-11-22-12-13-23(20(25)26-15-16-6-2-1-3-7-16)18(14-22)19(24)27-17-8-4-5-9-17;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;1-4-2-3-5/h2-4,7-8,18-19,22H,5-6,9-16H2,1H3;1-3,6-7,17-18H,4-5,8-15,21H2;1-3,6-7,15-16,19H,4-5,8-13H2;3-4H,2H2,1H3
InChIKeyGGBSOVBAHMHWDL-UHFFFAOYSA-N
XLogP5.26
TPSA253.18 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.46
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
CID 70866197
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
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
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 86222752
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCC=O.CNCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.NCCN1CCN(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-(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?
The InChIKey is GGBSOVBAHMHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4.C20H29N3O4.C18H24N2O4.C3H7NO/c1-22-11-12-23-13-14-24(21(26)27-16-17-7-3-2-4-8-17)19(15-23)20(25)28-18-9-5-6-10-18;21-10-11-22-12-13-23(20(25)26-15-16-6-2-1-3-7-16)18(14-22)19(24)27-17-8-4-5-9-17;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;1-4-2-3-5/h2-4,7-8,18-19,22H,5-6,9-16H2,1H3;1-3,6-7,17-18H,4-5,8-15,21H2;1-3,6-7,15-16,19H,4-5,8-13H2;3-4H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1170.46 g/mol, XLogP of 5.26, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158245617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).