2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid

C12H16Cl2N2O3 — CID 79265860

IUPAC2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid
SMILESCn1c(C(=O)N(CC(=O)O)C(C)(C)C)cc(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-12(2,3)16(6-9(17)18)11(19)8-5-7(13)10(14)15(8)4/h5H,6H2,1-4H3,(H,17,18)
InChIKeyWYOAZAYWVVJVQX-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.66
Rot. Bonds3

About 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid

2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid (PubChem CID 79265860) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid
PubChem CID79265860
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid
SMILESCn1c(C(=O)N(CC(=O)O)C(C)(C)C)cc(Cl)c1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-12(2,3)16(6-9(17)18)11(19)8-5-7(13)10(14)15(8)4/h5H,6H2,1-4H3,(H,17,18)
InChIKeyWYOAZAYWVVJVQX-UHFFFAOYSA-N
XLogP2.66
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid (CID 79265860) is 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid is Cn1c(C(=O)N(CC(=O)O)C(C)(C)C)cc(Cl)c1Cl.
What is the InChIKey of 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is WYOAZAYWVVJVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-12(2,3)16(6-9(17)18)11(19)8-5-7(13)10(14)15(8)4/h5H,6H2,1-4H3,(H,17,18).
What are the key properties of 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid?
2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 307.18 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 79265860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).