1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid

C12H23NO3 — CID 21075999

IUPAC1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCC1CC(C(=O)O)N(CCO)C1
InChIInChI=1S/C12H23NO3/c1-9(2)3-4-10-7-11(12(15)16)13(8-10)5-6-14/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyCKFGGPFVOXBUIW-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.19
Rot. Bonds6

About 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid

1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid (PubChem CID 21075999) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid
PubChem CID21075999
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CCC1CC(C(=O)O)N(CCO)C1
InChIInChI=1S/C12H23NO3/c1-9(2)3-4-10-7-11(12(15)16)13(8-10)5-6-14/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyCKFGGPFVOXBUIW-UHFFFAOYSA-N
XLogP1.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid (CID 21075999) is 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid is CC(C)CCC1CC(C(=O)O)N(CCO)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CKFGGPFVOXBUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)3-4-10-7-11(12(15)16)13(8-10)5-6-14/h9-11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid?
1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-(3-methylbutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21075999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).