methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate

C13H17BrN2O3 — CID 61249864

IUPACmethyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C13H17BrN2O3/c1-19-12(17)3-2-6-15-13(18)11-7-9(14)8-16(11)10-4-5-10/h7-8,10H,2-6H2,1H3,(H,15,18)
InChIKeyNGGHMZRKSFALMZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate

methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate (PubChem CID 61249864) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate
PubChem CID61249864
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Namemethyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C13H17BrN2O3/c1-19-12(17)3-2-6-15-13(18)11-7-9(14)8-16(11)10-4-5-10/h7-8,10H,2-6H2,1H3,(H,15,18)
InChIKeyNGGHMZRKSFALMZ-UHFFFAOYSA-N
XLogP2.27
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.27
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-1-cyclopropyl-N-(3-methoxypropyl)pyrrole-2-carboxamide
CID 43641446
4-bromo-1-cyclopropyl-N-(2-methoxyethyl)pyrrole-2-carboxamide
CID 43640614
4-bromo-1-cyclopropyl-N-(3-methylsulfonylpropyl)pyrrole-2-carboxamide
CID 54905476
4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide
CID 61248178
4-bromo-1-cyclopropyl-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 62659546
4-bromo-1-cyclopropyl-N-(2-ethylsulfonylethyl)pyrrole-2-carboxamide
CID 114111098
4-bromo-1-cyclopropyl-N-[2-(dimethylcarbamoylamino)ethyl]pyrrole-2-carboxamide
CID 83121332
4-bromo-1-cyclopropyl-N-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carboxamide
CID 61018427
4-bromo-1-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 80683115
N-(azetidin-3-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 66187704
4-bromo-1-cyclopropyl-N-[(2-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 43640775
4-bromo-1-cyclopropyl-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-2-carboxamide
CID 103007204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate (CID 61249864) is methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate?
The InChIKey is NGGHMZRKSFALMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-19-12(17)3-2-6-15-13(18)11-7-9(14)8-16(11)10-4-5-10/h7-8,10H,2-6H2,1H3,(H,15,18).
What are the key properties of methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate?
methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate has a molecular weight of 329.19 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 61249864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).