tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate

C22H32N2O6 — CID 86819153

IUPACtert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate
SMILESCOCCOCCC(=O)NC1CCN(C(C(=O)OC(C)(C)C)c2ccccc2)C1=O
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)19(16-8-6-5-7-9-16)24-12-10-17(20(24)26)23-18(25)11-13-29-15-14-28-4/h5-9,17,19H,10-15H2,1-4H3,(H,23,25)
InChIKeyYSSZIZYYMOPPKW-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.84
Rot. Bonds10

About tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate

tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate (PubChem CID 86819153) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate
PubChem CID86819153
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate
SMILESCOCCOCCC(=O)NC1CCN(C(C(=O)OC(C)(C)C)c2ccccc2)C1=O
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)19(16-8-6-5-7-9-16)24-12-10-17(20(24)26)23-18(25)11-13-29-15-14-28-4/h5-9,17,19H,10-15H2,1-4H3,(H,23,25)
InChIKeyYSSZIZYYMOPPKW-UHFFFAOYSA-N
XLogP1.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate?
The IUPAC name of tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate (CID 86819153) is tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate?
The canonical SMILES for tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate is COCCOCCC(=O)NC1CCN(C(C(=O)OC(C)(C)C)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate?
The InChIKey is YSSZIZYYMOPPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)19(16-8-6-5-7-9-16)24-12-10-17(20(24)26)23-18(25)11-13-29-15-14-28-4/h5-9,17,19H,10-15H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate?
tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate has a molecular weight of 420.51 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(2-methoxyethoxy)propanoylamino]-2-oxopyrrolidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 86819153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).