1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid

C12H21NO4 — CID 66179463

IUPAC1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CC(C)(O)CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO4/c1-8(2)5-12(3,17)7-13-6-9(11(15)16)4-10(13)14/h8-9,17H,4-7H2,1-3H3,(H,15,16)
InChIKeyQIKYLTQANBDHOZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.72
Rot. Bonds5

About 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 66179463) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID66179463
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)CC(C)(O)CN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO4/c1-8(2)5-12(3,17)7-13-6-9(11(15)16)4-10(13)14/h8-9,17H,4-7H2,1-3H3,(H,15,16)
InChIKeyQIKYLTQANBDHOZ-UHFFFAOYSA-N
XLogP0.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid (CID 66179463) is 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid is CC(C)CC(C)(O)CN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QIKYLTQANBDHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)5-12(3,17)7-13-6-9(11(15)16)4-10(13)14/h8-9,17H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66179463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).