diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate

C15H25NO6 — CID 21339069

IUPACdiethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(O)N1C(C)=O
InChIInChI=1S/C15H25NO6/c1-6-21-13(19)15(14(20)22-7-2)11(9(3)4)8-12(18)16(15)10(5)17/h9,11-12,18H,6-8H2,1-5H3
InChIKeyMPXOCSFGHMXYDV-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.69
Rot. Bonds5

About diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (PubChem CID 21339069) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
PubChem CID21339069
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(O)N1C(C)=O
InChIInChI=1S/C15H25NO6/c1-6-21-13(19)15(14(20)22-7-2)11(9(3)4)8-12(18)16(15)10(5)17/h9,11-12,18H,6-8H2,1-5H3
InChIKeyMPXOCSFGHMXYDV-UHFFFAOYSA-N
XLogP0.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.69
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

2-ethoxycarbonyl-1-[(2R)-2-fluoropentan-3-yl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 173909828
Diethyl 1-acetylpyrrolidine-2,2-dicarboxylate
CID 11514407
1-Acetyl-2,2-dicarboethoxy-4-n-propyl-5-hydroxy pyrrolidine
CID 540384
5-Hydroxypyrrolidine-1,2,2-tricarboxylic acid, 1-t-butyl ester 2,2-diethyl ester
CID 587679
Diethyl 1-Acetyl-5-hydroxy-3-ethylpyrrolidine-2,2-dicarboxylate
CID 11289610
Diethyl 1-Acetyl-5-hydroxy-3-n-propylpyrrolidine-2,2-dicarboxylate
CID 14482015
Diethyl 1-acetyl-3-propylpyrrolidine-2,2-dicarboxylate
CID 14482016
Diethyl 3-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 19757818
Diethyl 1-acetyl-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 21339068
1-Acetyl-2-ethoxycarbonyl-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 22324573
diethyl (2S,3R)-3-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 54015767
1-Acetyl-3-ethylpyrrolidine-2,2-dicarboxylic acid
CID 54357394

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (CID 21339069) is diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(O)N1C(C)=O.
What is the InChIKey of diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The InChIKey is MPXOCSFGHMXYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-6-21-13(19)15(14(20)22-7-2)11(9(3)4)8-12(18)16(15)10(5)17/h9,11-12,18H,6-8H2,1-5H3.
What are the key properties of diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 21339069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).