3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid

C13H19BrN2O3 — CID 55008364

IUPAC3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCCn1cc(Br)cc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-4-5-16-8-10(14)6-11(16)12(17)15(3)7-9(2)13(18)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyVLRHJQWLLYDPJN-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.45
Rot. Bonds6

About 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid

3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 55008364) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID55008364
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCCn1cc(Br)cc1C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H19BrN2O3/c1-4-5-16-8-10(14)6-11(16)12(17)15(3)7-9(2)13(18)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyVLRHJQWLLYDPJN-UHFFFAOYSA-N
XLogP2.45
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-1-ethyl-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]pyrrole-2-carboxamide
CID 113248361
4-bromo-N-methyl-1-propyl-N-(thiophen-3-ylmethyl)pyrrole-2-carboxamide
CID 54877540
4-bromo-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1-propylpyrrole-2-carboxamide
CID 43641605
4-bromo-N-methyl-N-[(4-methylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 43641304
4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 63224601
4-bromo-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 60956424
4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-1-propylpyrrole-2-carboxamide
CID 60959903
methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
CID 60954961
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
N-(azetidin-3-yl)-4-bromo-N-methyl-1-propylpyrrole-2-carboxamide
CID 66187541

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid (CID 55008364) is 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid is CCCn1cc(Br)cc1C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is VLRHJQWLLYDPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-4-5-16-8-10(14)6-11(16)12(17)15(3)7-9(2)13(18)19/h6,8-9H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55008364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).