methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate

C10H13BrN2O4 — CID 43409034

IUPACmethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C10H13BrN2O4/c1-13-4-6(11)3-8(13)9(15)12-7(5-14)10(16)17-2/h3-4,7,14H,5H2,1-2H3,(H,12,15)
InChIKeyAJNIFUSGGDVACN-UHFFFAOYSA-N
MW305.13 g/mol
LogP0.05
Rot. Bonds4

About methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate

methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate (PubChem CID 43409034) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
PubChem CID43409034
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Namemethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C10H13BrN2O4/c1-13-4-6(11)3-8(13)9(15)12-7(5-14)10(16)17-2/h3-4,7,14H,5H2,1-2H3,(H,12,15)
InChIKeyAJNIFUSGGDVACN-UHFFFAOYSA-N
XLogP0.05
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate (CID 43409034) is methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1cc(Br)cn1C.
What is the InChIKey of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate?
The InChIKey is AJNIFUSGGDVACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-13-4-6(11)3-8(13)9(15)12-7(5-14)10(16)17-2/h3-4,7,14H,5H2,1-2H3,(H,12,15).
What are the key properties of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate?
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate has a molecular weight of 305.13 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 43409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).