1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate

C25H37N3O6 — CID 70866197

IUPAC1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)NCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1
InChIInChI=1S/C25H37N3O6/c1-25(2,3)34-23(30)26-13-14-27-15-16-28(24(31)32-18-19-9-5-4-6-10-19)21(17-27)22(29)33-20-11-7-8-12-20/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,26,30)
InChIKeyXGTDIKUTFMISQE-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.32
Rot. Bonds7

About 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate

1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate (PubChem CID 70866197) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
PubChem CID70866197
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Name1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)NCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1
InChIInChI=1S/C25H37N3O6/c1-25(2,3)34-23(30)26-13-14-27-15-16-28(24(31)32-18-19-9-5-4-6-10-19)21(17-27)22(29)33-20-11-7-8-12-20/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,26,30)
InChIKeyXGTDIKUTFMISQE-UHFFFAOYSA-N
XLogP3.32
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
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
benzyl-[(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-3-yl]carbamic acid
CID 135311122
benzyl (2S)-2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68855832
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate (CID 70866197) is 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate is CC(C)(C)OC(=O)NCCN1CCN(C(=O)OCc2ccccc2)C(C(=O)OC2CCCC2)C1.
What is the InChIKey of 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate?
The InChIKey is XGTDIKUTFMISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-25(2,3)34-23(30)26-13-14-27-15-16-28(24(31)32-18-19-9-5-4-6-10-19)21(17-27)22(29)33-20-11-7-8-12-20/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3,(H,26,30).
What are the key properties of 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate?
1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-cyclopentyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 70866197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).