1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

C9H15NO5 — CID 82675148

IUPAC1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(CN1CC(C(=O)O)CC1=O)OC
InChIInChI=1S/C9H15NO5/c1-14-8(15-2)5-10-4-6(9(12)13)3-7(10)11/h6,8H,3-5H2,1-2H3,(H,12,13)
InChIKeyPZQGHHLSOHTSKB-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.46
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 82675148) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID82675148
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(CN1CC(C(=O)O)CC1=O)OC
InChIInChI=1S/C9H15NO5/c1-14-8(15-2)5-10-4-6(9(12)13)3-7(10)11/h6,8H,3-5H2,1-2H3,(H,12,13)
InChIKeyPZQGHHLSOHTSKB-UHFFFAOYSA-N
XLogP-0.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2,2-dimethoxyethyl)pyrrolidin-2-one
CID 168699407
1-(2,2-dimethoxyethyl)-4-ethynylpyrrolidin-2-one
CID 168500673
1-(3-hydroxy-4-methoxybutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 106244819
1-[2-(2-hydroxyethyl)pentyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106116549
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
3-hydroxy-4-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)butanoic acid
CID 168692793
1-(3-methoxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103034262
1-[4-(2-methoxyethoxy)butyl]-5-oxopyrrolidine-3-carboxylic acid
CID 113463677
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 50981461
1-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193064
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801
5-oxo-1-(2-sulfoethyl)pyrrolidine-3-carboxylic acid
CID 83295024

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 82675148) is 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid is COC(CN1CC(C(=O)O)CC1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PZQGHHLSOHTSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-14-8(15-2)5-10-4-6(9(12)13)3-7(10)11/h6,8H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82675148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).