diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate

C20H26N2O7 — CID 3242608

IUPACdiethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26N2O7/c1-3-27-18(24)16(19(25)28-4-2)21-17(23)15-11-8-12-22(15)20(26)29-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3,(H,21,23)
InChIKeyAMAZIKTZIODNSR-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.40
Rot. Bonds8

About diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate

diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate (PubChem CID 3242608) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate
PubChem CID3242608
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Namediethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26N2O7/c1-3-27-18(24)16(19(25)28-4-2)21-17(23)15-11-8-12-22(15)20(26)29-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3,(H,21,23)
InChIKeyAMAZIKTZIODNSR-UHFFFAOYSA-N
XLogP1.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
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-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate (CID 3242608) is diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate?
The InChIKey is AMAZIKTZIODNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-3-27-18(24)16(19(25)28-4-2)21-17(23)15-11-8-12-22(15)20(26)29-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3,(H,21,23).
What are the key properties of diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate?
diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate has a molecular weight of 406.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]propanedioate is sourced from PubChem (CID 3242608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).