methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C13H15BrFNO3 — CID 91662422

IUPACmethyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,9,12,17H,5-7H2,1H3
InChIKeyMTQSGKMXXUVTPL-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.70
Rot. Bonds3

About methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 91662422) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID91662422
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,9,12,17H,5-7H2,1H3
InChIKeyMTQSGKMXXUVTPL-UHFFFAOYSA-N
XLogP1.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 91662422) is methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1ccc(Br)c(F)c1.
What is the InChIKey of methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is MTQSGKMXXUVTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-19-13(18)12-5-9(17)7-16(12)6-8-2-3-10(14)11(15)4-8/h2-4,9,12,17H,5-7H2,1H3.
What are the key properties of methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 332.17 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 91662422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).