ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate

C12H17BrN2O3 — CID 60698954

IUPACethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H17BrN2O3/c1-3-18-11(16)5-4-6-14-12(17)10-7-9(13)8-15(10)2/h7-8H,3-6H2,1-2H3,(H,14,17)
InChIKeyACMYINNSNDUFTF-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.86
Rot. Bonds6

About ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate

ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate (PubChem CID 60698954) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
PubChem CID60698954
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Nameethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H17BrN2O3/c1-3-18-11(16)5-4-6-14-12(17)10-7-9(13)8-15(10)2/h7-8H,3-6H2,1-2H3,(H,14,17)
InChIKeyACMYINNSNDUFTF-UHFFFAOYSA-N
XLogP1.86
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47437604
4-bromo-N-(3-ethenoxypropyl)-1-methylpyrrole-2-carboxamide
CID 60701929
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
CID 113221337
4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide
CID 43411208
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 60932820
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 60701907
4-bromo-N-[2-[ethyl(propyl)amino]ethyl]-1-methylpyrrole-2-carboxamide
CID 113247680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate (CID 60698954) is ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(Br)cn1C.
What is the InChIKey of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate?
The InChIKey is ACMYINNSNDUFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-18-11(16)5-4-6-14-12(17)10-7-9(13)8-15(10)2/h7-8H,3-6H2,1-2H3,(H,14,17).
What are the key properties of ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate?
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate has a molecular weight of 317.18 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 60698954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).