1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate

C29H43NO7 — CID 101120914

IUPAC1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CON2C(C)(C)CCCC2(C)C)C[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C29H43NO7/c1-8-35-25(32)29(26(33)36-9-2)21(19-37-30-27(3,4)16-13-17-28(30,5)6)18-22(24(31)34-7)23(29)20-14-11-10-12-15-20/h10-12,14-15,21-23H,8-9,13,16-19H2,1-7H3/t21-,22-,23+/m0/s1
InChIKeyZOTUCPPBKSXRIJ-RJGXRXQPSA-N
MW517.66 g/mol
LogP4.67
Rot. Bonds9

About 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate

1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate (PubChem CID 101120914) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate
PubChem CID101120914
Molecular FormulaC29H43NO7
Molecular Weight517.66 g/mol
Exact Mass517.30
IUPAC Name1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](CON2C(C)(C)CCCC2(C)C)C[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C29H43NO7/c1-8-35-25(32)29(26(33)36-9-2)21(19-37-30-27(3,4)16-13-17-28(30,5)6)18-22(24(31)34-7)23(29)20-14-11-10-12-15-20/h10-12,14-15,21-23H,8-9,13,16-19H2,1-7H3/t21-,22-,23+/m0/s1
InChIKeyZOTUCPPBKSXRIJ-RJGXRXQPSA-N
XLogP4.67
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate (CID 101120914) is 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](CON2C(C)(C)CCCC2(C)C)C[C@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate?
The InChIKey is ZOTUCPPBKSXRIJ-RJGXRXQPSA-N. The full InChI is InChI=1S/C29H43NO7/c1-8-35-25(32)29(26(33)36-9-2)21(19-37-30-27(3,4)16-13-17-28(30,5)6)18-22(24(31)34-7)23(29)20-14-11-10-12-15-20/h10-12,14-15,21-23H,8-9,13,16-19H2,1-7H3/t21-,22-,23+/m0/s1.
What are the key properties of 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate?
1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate has a molecular weight of 517.66 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O'-diethyl 3-O-methyl (2S,3S,5R)-2-phenyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]cyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 101120914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).