diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate

C21H29NO6 — CID 122214313

IUPACdiethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO6/c1-4-26-19(23)18(20(24)27-5-2)15(3)17-12-9-13-22(17)21(25)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,4-5,9,12-14H2,1-3H3
InChIKeyPJRWRJACYWOJPA-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.17
Rot. Bonds8

About diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate

diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate (PubChem CID 122214313) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate
PubChem CID122214313
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namediethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO6/c1-4-26-19(23)18(20(24)27-5-2)15(3)17-12-9-13-22(17)21(25)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,4-5,9,12-14H2,1-3H3
InChIKeyPJRWRJACYWOJPA-UHFFFAOYSA-N
XLogP3.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate (CID 122214313) is diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate?
The InChIKey is PJRWRJACYWOJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-4-26-19(23)18(20(24)27-5-2)15(3)17-12-9-13-22(17)21(25)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,4-5,9,12-14H2,1-3H3.
What are the key properties of diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate?
diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate has a molecular weight of 391.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(1-phenylmethoxycarbonylpyrrolidin-2-yl)ethyl]propanedioate is sourced from PubChem (CID 122214313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).