methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate

C14H20BrNO4 — CID 130314041

IUPACmethyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1CCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrNO4/c1-14(2,3)20-12(17)6-5-7-16-9-10(15)8-11(16)13(18)19-4/h8-9H,5-7H2,1-4H3
InChIKeyUWWBZFUGWWYPGT-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.16
Rot. Bonds5

About methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate

methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate (PubChem CID 130314041) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
PubChem CID130314041
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Namemethyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)cn1CCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrNO4/c1-14(2,3)20-12(17)6-5-7-16-9-10(15)8-11(16)13(18)19-4/h8-9H,5-7H2,1-4H3
InChIKeyUWWBZFUGWWYPGT-UHFFFAOYSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate (CID 130314041) is methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate is COC(=O)c1cc(Br)cn1CCCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate?
The InChIKey is UWWBZFUGWWYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-14(2,3)20-12(17)6-5-7-16-9-10(15)8-11(16)13(18)19-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate?
methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]pyrrole-2-carboxylate is sourced from PubChem (CID 130314041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).