2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid

C13H17BrN2O3 — CID 82760105

IUPAC2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(12(18)19)5-3-4-10(13)15-11(17)9-6-8(14)7-16(9)2/h6-7,10H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyCHODHBXKUBJBMD-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.16
Rot. Bonds3

About 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid

2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82760105) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82760105
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCn1cc(Br)cc1C(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(12(18)19)5-3-4-10(13)15-11(17)9-6-8(14)7-16(9)2/h6-7,10H,3-5H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyCHODHBXKUBJBMD-UHFFFAOYSA-N
XLogP2.16
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid (CID 82760105) is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid is Cn1cc(Br)cc1C(=O)NC1CCCC1(C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is CHODHBXKUBJBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(12(18)19)5-3-4-10(13)15-11(17)9-6-8(14)7-16(9)2/h6-7,10H,3-5H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid?
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82760105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).