2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid

C12H20N2O2 — CID 79619664

IUPAC2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid
SMILESCNC(C)c1cccn1CC(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-9(13-4)10-6-5-7-14(10)8-12(2,3)11(15)16/h5-7,9,13H,8H2,1-4H3,(H,15,16)
InChIKeyWOXBILKCFPJUHP-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.88
Rot. Bonds5

About 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid

2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid (PubChem CID 79619664) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid
PubChem CID79619664
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid
SMILESCNC(C)c1cccn1CC(C)(C)C(=O)O
InChIInChI=1S/C12H20N2O2/c1-9(13-4)10-6-5-7-14(10)8-12(2,3)11(15)16/h5-7,9,13H,8H2,1-4H3,(H,15,16)
InChIKeyWOXBILKCFPJUHP-UHFFFAOYSA-N
XLogP1.88
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid (CID 79619664) is 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid is CNC(C)c1cccn1CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid?
The InChIKey is WOXBILKCFPJUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(13-4)10-6-5-7-14(10)8-12(2,3)11(15)16/h5-7,9,13H,8H2,1-4H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid?
2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid has a molecular weight of 224.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[1-(methylamino)ethyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 79619664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).