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

C22H29NO7 — CID 10993482

IUPACdiethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C(C)(C(=O)OCC)C(=O)OCC)N1C(=O)c1ccccc1
InChIInChI=1S/C22H29NO7/c1-5-28-19(25)16-13-14-17(23(16)18(24)15-11-9-8-10-12-15)22(4,20(26)29-6-2)21(27)30-7-3/h8-12,16-17H,5-7,13-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyRPVMPBGDYHITPU-IRXDYDNUSA-N
MW419.47 g/mol
LogP2.36
Rot. Bonds8

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

diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate (PubChem CID 10993482) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
PubChem CID10993482
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Namediethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C(C)(C(=O)OCC)C(=O)OCC)N1C(=O)c1ccccc1
InChIInChI=1S/C22H29NO7/c1-5-28-19(25)16-13-14-17(23(16)18(24)15-11-9-8-10-12-15)22(4,20(26)29-6-2)21(27)30-7-3/h8-12,16-17H,5-7,13-14H2,1-4H3/t16-,17-/m0/s1
InChIKeyRPVMPBGDYHITPU-IRXDYDNUSA-N
XLogP2.36
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate (CID 10993482) is diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate is CCOC(=O)[C@@H]1CC[C@@H](C(C)(C(=O)OCC)C(=O)OCC)N1C(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
The InChIKey is RPVMPBGDYHITPU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H29NO7/c1-5-28-19(25)16-13-14-17(23(16)18(24)15-11-9-8-10-12-15)22(4,20(26)29-6-2)21(27)30-7-3/h8-12,16-17H,5-7,13-14H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate?
diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate has a molecular weight of 419.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,5S)-1-benzoyl-5-ethoxycarbonylpyrrolidin-2-yl]-2-methylpropanedioate is sourced from PubChem (CID 10993482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).