2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid

C14H19BrN2O3 — CID 119203379

IUPAC2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cc(Br)cn1C(C)C)C1CC1
InChIInChI=1S/C14H19BrN2O3/c1-8(2)16-7-10(15)6-12(16)13(18)17(11-4-5-11)9(3)14(19)20/h6-9,11H,4-5H2,1-3H3,(H,19,20)
InChIKeyJSMLYCCOAQKEDR-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.91
Rot. Bonds5

About 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid (PubChem CID 119203379) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
PubChem CID119203379
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1cc(Br)cn1C(C)C)C1CC1
InChIInChI=1S/C14H19BrN2O3/c1-8(2)16-7-10(15)6-12(16)13(18)17(11-4-5-11)9(3)14(19)20/h6-9,11H,4-5H2,1-3H3,(H,19,20)
InChIKeyJSMLYCCOAQKEDR-UHFFFAOYSA-N
XLogP2.91
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid (CID 119203379) is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid is CC(C(=O)O)N(C(=O)c1cc(Br)cn1C(C)C)C1CC1.
What is the InChIKey of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid?
The InChIKey is JSMLYCCOAQKEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-8(2)16-7-10(15)6-12(16)13(18)17(11-4-5-11)9(3)14(19)20/h6-9,11H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid?
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 119203379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).