diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate

C22H37NO7 — CID 70447775

IUPACdiethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(=O)C1CCCN1C(=O)OC(C)(C)C)(CC(C)C)C(=O)OCC
InChIInChI=1S/C22H37NO7/c1-8-28-18(25)22(13-15(3)4,19(26)29-9-2)14-17(24)16-11-10-12-23(16)20(27)30-21(5,6)7/h15-16H,8-14H2,1-7H3
InChIKeyNJZIUKCLIUFFGR-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.50
Rot. Bonds9

About diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate

diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate (PubChem CID 70447775) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate
PubChem CID70447775
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Namediethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate
SMILESCCOC(=O)C(CC(=O)C1CCCN1C(=O)OC(C)(C)C)(CC(C)C)C(=O)OCC
InChIInChI=1S/C22H37NO7/c1-8-28-18(25)22(13-15(3)4,19(26)29-9-2)14-17(24)16-11-10-12-23(16)20(27)30-21(5,6)7/h15-16H,8-14H2,1-7H3
InChIKeyNJZIUKCLIUFFGR-UHFFFAOYSA-N
XLogP3.50
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.50
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-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate?
The IUPAC name of diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate (CID 70447775) is diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate?
The canonical SMILES for diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate is CCOC(=O)C(CC(=O)C1CCCN1C(=O)OC(C)(C)C)(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate?
The InChIKey is NJZIUKCLIUFFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO7/c1-8-28-18(25)22(13-15(3)4,19(26)29-9-2)14-17(24)16-11-10-12-23(16)20(27)30-21(5,6)7/h15-16H,8-14H2,1-7H3.
What are the key properties of diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate?
diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate has a molecular weight of 427.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 70447775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).