benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate

C34H47N5O8 — CID 159098359

IUPACbenzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1.NCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O5.C14H19N3O3/c1-20(2,3)27-18(24)10-9-17(23)21-11-13-22(14-12-21)19(25)26-15-16-7-5-4-6-8-16;15-10-13(18)16-6-8-17(9-7-16)14(19)20-11-12-4-2-1-3-5-12/h4-8H,9-15H2,1-3H3;1-5H,6-11,15H2
InChIKeyKCYMVFYAFNDAKZ-UHFFFAOYSA-N
MW653.78 g/mol
LogP3.02
Rot. Bonds8

About benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate

benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate (PubChem CID 159098359) has the molecular formula C34H47N5O8 and a molecular weight of 653.78 g/mol. Its IUPAC name is benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
PubChem CID159098359
Molecular FormulaC34H47N5O8
Molecular Weight653.78 g/mol
Exact Mass653.34
IUPAC Namebenzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1.NCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H28N2O5.C14H19N3O3/c1-20(2,3)27-18(24)10-9-17(23)21-11-13-22(14-12-21)19(25)26-15-16-7-5-4-6-8-16;15-10-13(18)16-6-8-17(9-7-16)14(19)20-11-12-4-2-1-3-5-12/h4-8H,9-15H2,1-3H3;1-5H,6-11,15H2
InChIKeyKCYMVFYAFNDAKZ-UHFFFAOYSA-N
XLogP3.02
TPSA152.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate (CID 159098359) is benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)CCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1.NCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?
The InChIKey is KCYMVFYAFNDAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.C14H19N3O3/c1-20(2,3)27-18(24)10-9-17(23)21-11-13-22(14-12-21)19(25)26-15-16-7-5-4-6-8-16;15-10-13(18)16-6-8-17(9-7-16)14(19)20-11-12-4-2-1-3-5-12/h4-8H,9-15H2,1-3H3;1-5H,6-11,15H2.
What are the key properties of benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate?
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate has a molecular weight of 653.78 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159098359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).