diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate

C21H29NO6 — CID 155818727

IUPACdiethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H29NO6/c1-4-26-18(23)21(3,19(24)27-5-2)17-11-13-22(14-12-17)20(25)28-15-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3
InChIKeyAFFLSKGMIKKJEZ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.17
Rot. Bonds7

About diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate

diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate (PubChem CID 155818727) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate
PubChem CID155818727
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namediethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H29NO6/c1-4-26-18(23)21(3,19(24)27-5-2)17-11-13-22(14-12-17)20(25)28-15-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3
InChIKeyAFFLSKGMIKKJEZ-UHFFFAOYSA-N
XLogP3.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate (CID 155818727) is diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?
The InChIKey is AFFLSKGMIKKJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-26-18(23)21(3,19(24)27-5-2)17-11-13-22(14-12-17)20(25)28-15-16-9-7-6-8-10-16/h6-10,17H,4-5,11-15H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate?
diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate has a molecular weight of 391.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propanedioate is sourced from PubChem (CID 155818727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).