methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate

C13H13BrFNO4 — CID 107955996

IUPACmethyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO4/c1-20-13(19)10-5-7(17)6-16(10)12(18)8-3-2-4-9(14)11(8)15/h2-4,7,10,17H,5-6H2,1H3
InChIKeyDZJOFSQIBYRUMS-UHFFFAOYSA-N
MW346.15 g/mol
LogP1.34
Rot. Bonds2

About methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 107955996) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID107955996
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Namemethyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO4/c1-20-13(19)10-5-7(17)6-16(10)12(18)8-3-2-4-9(14)11(8)15/h2-4,7,10,17H,5-6H2,1H3
InChIKeyDZJOFSQIBYRUMS-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970979
methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
methyl (2S,4S)-1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 1480349
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl 4-hydroxy-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 112632472
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
CID 107732268
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate (CID 107955996) is methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)c1cccc(Br)c1F.
What is the InChIKey of methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is DZJOFSQIBYRUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4/c1-20-13(19)10-5-7(17)6-16(10)12(18)8-3-2-4-9(14)11(8)15/h2-4,7,10,17H,5-6H2,1H3.
What are the key properties of methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 107955996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).