1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

C12H14Cl2N2O3 — CID 79363706

IUPAC1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C12H14Cl2N2O3/c1-6-7(12(18)19)3-4-16(6)11(17)9-5-8(13)10(14)15(9)2/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyKEHAXAVNXONZII-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.27
Rot. Bonds2

About 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid

1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79363706) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79363706
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C12H14Cl2N2O3/c1-6-7(12(18)19)3-4-16(6)11(17)9-5-8(13)10(14)15(9)2/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyKEHAXAVNXONZII-UHFFFAOYSA-N
XLogP2.27
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79363706) is 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)c1cc(Cl)c(Cl)n1C.
What is the InChIKey of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KEHAXAVNXONZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-6-7(12(18)19)3-4-16(6)11(17)9-5-8(13)10(14)15(9)2/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 305.16 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79363706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).