methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate

C13H15BrFNO3 — CID 154040169

IUPACmethyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(Br)c(OC[C@H]2CCCN2)cc1F
InChIInChI=1S/C13H15BrFNO3/c1-18-13(17)9-5-10(14)12(6-11(9)15)19-7-8-3-2-4-16-8/h5-6,8,16H,2-4,7H2,1H3/t8-/m1/s1
InChIKeyYEJPNMXZNYHSBK-MRVPVSSYSA-N
MW332.17 g/mol
LogP2.51
Rot. Bonds4

About methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate

methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 154040169) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate
PubChem CID154040169
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(Br)c(OC[C@H]2CCCN2)cc1F
InChIInChI=1S/C13H15BrFNO3/c1-18-13(17)9-5-10(14)12(6-11(9)15)19-7-8-3-2-4-16-8/h5-6,8,16H,2-4,7H2,1H3/t8-/m1/s1
InChIKeyYEJPNMXZNYHSBK-MRVPVSSYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
CID 122623725
methyl 2,4-difluoro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzoate
CID 79538034
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 102820104
methyl 2-(pyrrolidin-2-ylmethoxy)pyridine-3-carboxylate
CID 62347787
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
methyl 3-chloro-5-methoxy-4-(pyrrolidin-2-ylmethoxy)benzoate
CID 117053306
(2R)-2-[(5-fluoro-2-methoxyphenoxy)methyl]pyrrolidine
CID 67315733
2-[(5-chloro-2-fluorophenoxy)methyl]pyrrolidine
CID 84693117
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
4-fluoro-2-(pyrrolidin-2-ylmethoxy)aniline
CID 117095591
N-[3-(pyrrolidin-2-ylmethoxy)-4-(trifluoromethyl)phenyl]acetamide
CID 69016004

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate (CID 154040169) is methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1cc(Br)c(OC[C@H]2CCCN2)cc1F.
What is the InChIKey of methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is YEJPNMXZNYHSBK-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-18-13(17)9-5-10(14)12(6-11(9)15)19-7-8-3-2-4-16-8/h5-6,8,16H,2-4,7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate?
methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 332.17 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 154040169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).