2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid

C13H18N2O4 — CID 79325233

IUPAC2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
SMILESCC1(C)COCCN1C(=O)c1cccn1CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2)9-19-7-6-15(13)12(18)10-4-3-5-14(10)8-11(16)17/h3-5H,6-9H2,1-2H3,(H,16,17)
InChIKeyURUOXJAJJCUPGN-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.82
Rot. Bonds3

About 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid

2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid (PubChem CID 79325233) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
PubChem CID79325233
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid
SMILESCC1(C)COCCN1C(=O)c1cccn1CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-13(2)9-19-7-6-15(13)12(18)10-4-3-5-14(10)8-11(16)17/h3-5H,6-9H2,1-2H3,(H,16,17)
InChIKeyURUOXJAJJCUPGN-UHFFFAOYSA-N
XLogP0.82
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid (CID 79325233) is 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid is CC1(C)COCCN1C(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid?
The InChIKey is URUOXJAJJCUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2)9-19-7-6-15(13)12(18)10-4-3-5-14(10)8-11(16)17/h3-5H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid?
2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylmorpholine-4-carbonyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79325233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).