3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid

C12H17BrN2O4 — CID 114144339

IUPAC3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NCC(OC)C(=O)O
InChIInChI=1S/C12H17BrN2O4/c1-3-4-15-7-8(13)5-9(15)11(16)14-6-10(19-2)12(17)18/h5,7,10H,3-4,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyUPJJLJNFMMRWDY-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.49
Rot. Bonds7

About 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid

3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid (PubChem CID 114144339) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
PubChem CID114144339
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NCC(OC)C(=O)O
InChIInChI=1S/C12H17BrN2O4/c1-3-4-15-7-8(13)5-9(15)11(16)14-6-10(19-2)12(17)18/h5,7,10H,3-4,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyUPJJLJNFMMRWDY-UHFFFAOYSA-N
XLogP1.49
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
2-methoxy-3-[(1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 106108154
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-bromo-N-(4-propan-2-yloxybutyl)-1-propylpyrrole-2-carboxamide
CID 106012274
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058
4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-propylpyrrole-2-carboxamide
CID 115360482
2-methoxy-3-[(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 106107552

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid (CID 114144339) is 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid is CCCn1cc(Br)cc1C(=O)NCC(OC)C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid?
The InChIKey is UPJJLJNFMMRWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-3-4-15-7-8(13)5-9(15)11(16)14-6-10(19-2)12(17)18/h5,7,10H,3-4,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid?
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid has a molecular weight of 333.18 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).