diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate

C24H41NO5 — CID 102023050

IUPACdiethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate
SMILESC/C=C/C(ON1C(C)(C)CCCC1(C)C)[C@H]1CCCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H41NO5/c1-8-13-19(30-25-22(4,5)15-12-16-23(25,6)7)18-14-11-17-24(18,20(26)28-9-2)21(27)29-10-3/h8,13,18-19H,9-12,14-17H2,1-7H3/b13-8+/t18-,19?/m1/s1
InChIKeySPMWZOBFQWZUEG-SKVRJZRMSA-N
MW423.59 g/mol
LogP4.82
Rot. Bonds8

About diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate

diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 102023050) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID102023050
Molecular FormulaC24H41NO5
Molecular Weight423.59 g/mol
Exact Mass423.30
IUPAC Namediethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate
SMILESC/C=C/C(ON1C(C)(C)CCCC1(C)C)[C@H]1CCCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H41NO5/c1-8-13-19(30-25-22(4,5)15-12-16-23(25,6)7)18-14-11-17-24(18,20(26)28-9-2)21(27)29-10-3/h8,13,18-19H,9-12,14-17H2,1-7H3/b13-8+/t18-,19?/m1/s1
InChIKeySPMWZOBFQWZUEG-SKVRJZRMSA-N
XLogP4.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
diethyl 2-[(1S,2S)-1-cyclopropyl-3-oxo-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropyl]propanedioate
CID 71480410
diethyl 2-(2-chloropropan-2-yl)cyclopentane-1,1-dicarboxylate
CID 11044491
ethyl 1-(bromomethyl)cyclobutane-1-carboxylate
CID 127263900
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
CID 141040381
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
3-methylbut-2-enyl 2-(2,2,6,6-tetramethylpiperidin-1-yl)oxypropanoate
CID 62707645
ethyl 1-(4-aminopentyl)cyclohexane-1-carboxylate
CID 143346476
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
CID 14958532
ethyl 1-(cyclopropylamino)-2,2-dimethylcyclohexane-1-carboxylate
CID 79847585

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate (CID 102023050) is diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate is C/C=C/C(ON1C(C)(C)CCCC1(C)C)[C@H]1CCCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is SPMWZOBFQWZUEG-SKVRJZRMSA-N. The full InChI is InChI=1S/C24H41NO5/c1-8-13-19(30-25-22(4,5)15-12-16-23(25,6)7)18-14-11-17-24(18,20(26)28-9-2)21(27)29-10-3/h8,13,18-19H,9-12,14-17H2,1-7H3/b13-8+/t18-,19?/m1/s1.
What are the key properties of diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate?
diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 423.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(E)-1-(2,2,6,6-tetramethylpiperidin-1-yl)oxybut-2-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).