diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate

C29H35NO7 — CID 11071259

IUPACdiethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCC(Cc2ccccc2)(C(=O)OCC)N1C(=O)c1ccccc1
InChIInChI=1S/C29H35NO7/c1-5-35-25(32)28(4,26(33)36-6-2)23-18-19-29(27(34)37-7-3,20-21-14-10-8-11-15-21)30(23)24(31)22-16-12-9-13-17-22/h8-17,23H,5-7,18-20H2,1-4H3/t23-,29?/m0/s1
InChIKeyFZEFSMYTAFGJCC-QASNXKAYSA-N
MW509.60 g/mol
LogP3.97
Rot. Bonds10

About diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate

diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate (PubChem CID 11071259) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
PubChem CID11071259
Molecular FormulaC29H35NO7
Molecular Weight509.60 g/mol
Exact Mass509.24
IUPAC Namediethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCC(Cc2ccccc2)(C(=O)OCC)N1C(=O)c1ccccc1
InChIInChI=1S/C29H35NO7/c1-5-35-25(32)28(4,26(33)36-6-2)23-18-19-29(27(34)37-7-3,20-21-14-10-8-11-15-21)30(23)24(31)22-16-12-9-13-17-22/h8-17,23H,5-7,18-20H2,1-4H3/t23-,29?/m0/s1
InChIKeyFZEFSMYTAFGJCC-QASNXKAYSA-N
XLogP3.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 118594532
ethyl (1R,5R,6S)-2-benzoyl-5-benzyl-7,7-dichloro-2-azabicyclo[4.1.0]heptane-5-carboxylate
CID 125180734
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
methyl (1S,2S,4S)-7-benzoyl-4-bromo-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139114881
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
ethyl (1S,5R,6S)-2-benzoyl-5-benzyl-7,7-dibromo-2-azabicyclo[4.1.0]hept-3-ene-5-carboxylate
CID 124921408
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
ethyl 4-(dibenzylamino)-1-methylcyclohexane-1-carboxylate
CID 171314830
ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 105360076
ethyl (1S,2S,4R)-2-benzyl-7-(6-oxo-1H-pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164698206
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate (CID 11071259) is diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)[C@@H]1CCC(Cc2ccccc2)(C(=O)OCC)N1C(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
The InChIKey is FZEFSMYTAFGJCC-QASNXKAYSA-N. The full InChI is InChI=1S/C29H35NO7/c1-5-35-25(32)28(4,26(33)36-6-2)23-18-19-29(27(34)37-7-3,20-21-14-10-8-11-15-21)30(23)24(31)22-16-12-9-13-17-22/h8-17,23H,5-7,18-20H2,1-4H3/t23-,29?/m0/s1.
What are the key properties of diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate has a molecular weight of 509.60 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-1-benzoyl-5-benzyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate is sourced from PubChem (CID 11071259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).