4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid

C9H17NO4 — CID 175574261

IUPAC4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid
SMILESCOC(CC1CNC(C(=O)O)C1)OC
InChIInChI=1S/C9H17NO4/c1-13-8(14-2)4-6-3-7(9(11)12)10-5-6/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyBEUQCBLEZKZGDS-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.06
Rot. Bonds5

About 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid

4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid (PubChem CID 175574261) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid
PubChem CID175574261
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid
SMILESCOC(CC1CNC(C(=O)O)C1)OC
InChIInChI=1S/C9H17NO4/c1-13-8(14-2)4-6-3-7(9(11)12)10-5-6/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyBEUQCBLEZKZGDS-UHFFFAOYSA-N
XLogP0.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid (CID 175574261) is 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid is COC(CC1CNC(C(=O)O)C1)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BEUQCBLEZKZGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-13-8(14-2)4-6-3-7(9(11)12)10-5-6/h6-8,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid?
4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175574261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).