diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate

C15H25NO6 — CID 540384

IUPACdiethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CC(C(=O)OCC)(C(=O)OCC)N(C(C)=O)C1O
InChIInChI=1S/C15H25NO6/c1-5-8-11-9-15(13(19)21-6-2,14(20)22-7-3)16(10(4)17)12(11)18/h11-12,18H,5-9H2,1-4H3
InChIKeyBYVNBYCJAKEYFV-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.84
Rot. Bonds6

About diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate

diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate (PubChem CID 540384) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate
PubChem CID540384
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate
SMILESCCCC1CC(C(=O)OCC)(C(=O)OCC)N(C(C)=O)C1O
InChIInChI=1S/C15H25NO6/c1-5-8-11-9-15(13(19)21-6-2,14(20)22-7-3)16(10(4)17)12(11)18/h11-12,18H,5-9H2,1-4H3
InChIKeyBYVNBYCJAKEYFV-UHFFFAOYSA-N
XLogP0.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.84
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

(2R,4R)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 172705704
(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 172705705
1-Acetyl-2,2-dicarboethoxy-4-n-propyl-4-pyrrolidine
CID 540609
5-Hydroxypyrrolidine-1,2,2-tricarboxylic acid, 1-t-butyl ester 2,2-diethyl ester
CID 587679
1-(Tert-butyl) 2-methyl 2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 10589368
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-5-hydroxy-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 21339069
methyl (2S,4R)-2-(hydroxymethyl)-1,3,3-trimethyl-5-oxo-4-propylpyrrolidine-2-carboxylate
CID 57872201
1-Acetyl-3,3,4-triethyl-5-hydroxypyrrolidine-2,2-dicarboxylic acid
CID 67703335
methyl (2R,3S,4R)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 69134212
methyl (2R,3R,4S)-1-hexyl-3-hydroxy-4-[(1S)-1-hydroxy-2-methylpropyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 69135046

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate (CID 540384) is diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate is CCCC1CC(C(=O)OCC)(C(=O)OCC)N(C(C)=O)C1O.
What is the InChIKey of diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate?
The InChIKey is BYVNBYCJAKEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-8-11-9-15(13(19)21-6-2,14(20)22-7-3)16(10(4)17)12(11)18/h11-12,18H,5-9H2,1-4H3.
What are the key properties of diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate?
diethyl 1-acetyl-5-hydroxy-4-propylpyrrolidine-2,2-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 0.84, 6 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-4-propylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 540384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).