methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate

C7H8BrNO2 — CID 125421315

IUPACmethyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate
SMILESCOC(=O)C1=NC=C(Br)[C@H]1C
InChIInChI=1S/C7H8BrNO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3-4H,1-2H3/t4-/m1/s1
InChIKeyUYWXQUZVOSSFGZ-SCSAIBSYSA-N
MW218.05 g/mol
LogP1.49
Rot. Bonds1

About methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate

methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate (PubChem CID 125421315) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate
PubChem CID125421315
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Namemethyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate
SMILESCOC(=O)C1=NC=C(Br)[C@H]1C
InChIInChI=1S/C7H8BrNO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3-4H,1-2H3/t4-/m1/s1
InChIKeyUYWXQUZVOSSFGZ-SCSAIBSYSA-N
XLogP1.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate?
The IUPAC name of methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate (CID 125421315) is methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate is COC(=O)C1=NC=C(Br)[C@H]1C.
What is the InChIKey of methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate?
The InChIKey is UYWXQUZVOSSFGZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-4-5(8)3-9-6(4)7(10)11-2/h3-4H,1-2H3/t4-/m1/s1.
What are the key properties of methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate?
methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate has a molecular weight of 218.05 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-bromo-3-methyl-3H-pyrrole-2-carboxylate is sourced from PubChem (CID 125421315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).