diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate

C16H28N2O5 — CID 23206146

IUPACdiethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate
SMILESCCOC(=O)C(CCCN1CCCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28N2O5/c1-4-22-14(20)16(17-13(3)19,15(21)23-5-2)9-8-12-18-10-6-7-11-18/h4-12H2,1-3H3,(H,17,19)
InChIKeyFFIUXWHZRFNHEV-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.86
Rot. Bonds9

About diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate

diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate (PubChem CID 23206146) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate
PubChem CID23206146
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namediethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate
SMILESCCOC(=O)C(CCCN1CCCC1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28N2O5/c1-4-22-14(20)16(17-13(3)19,15(21)23-5-2)9-8-12-18-10-6-7-11-18/h4-12H2,1-3H3,(H,17,19)
InChIKeyFFIUXWHZRFNHEV-UHFFFAOYSA-N
XLogP0.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2,2-pyrrolidinedicarboxylate
CID 12524347
tert-butyl (2R)-1-[3-(carbamoylamino)-3-oxopropyl]-2-(methoxymethyl)pyrrolidine-2-carboxylate
CID 164629623
Diethyl 1-acetylpyrrolidine-2,2-dicarboxylate
CID 11514407
Diethyl acetamido[4-[2-oxo-3-oxazolidinyl]butyl]malonate
CID 537221
Diethyl acetamido[3-[2-oxo-3-oxazolidinyl]propyl]malonate
CID 537228
1-O-tert-butyl 2-O-ethyl (2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1,2-dicarboxylate
CID 25067726
2,2-Dicarboethoxy-3-ethylpyrrolidine
CID 13966776
diethyl 2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]propanedioate
CID 18598655
N-(dimethoxycarbonylmethyl)-L-alanyl-L-proline t-butyl ester
CID 18598656
Diethyl 2-acetamido-2-[3-(dimethylamino)propyl]propanedioate
CID 18975848
Diethyl 2-oxopyrrolidine-5,5-dicarboxylate
CID 19045188
Diethyl 4-methyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 19876322

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate?
The IUPAC name of diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate (CID 23206146) is diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate is CCOC(=O)C(CCCN1CCCC1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate?
The InChIKey is FFIUXWHZRFNHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-4-22-14(20)16(17-13(3)19,15(21)23-5-2)9-8-12-18-10-6-7-11-18/h4-12H2,1-3H3,(H,17,19).
What are the key properties of diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate?
diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate has a molecular weight of 328.41 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-(3-pyrrolidin-1-ylpropyl)propanedioate is sourced from PubChem (CID 23206146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).