methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate

C13H16BrNO3 — CID 168513275

IUPACmethyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(OC)cc1N1CCCC1
InChIInChI=1S/C13H16BrNO3/c1-17-12-8-11(15-5-3-4-6-15)9(7-10(12)14)13(16)18-2/h7-8H,3-6H2,1-2H3
InChIKeyBVSDHZNLJSPJJH-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.84
Rot. Bonds3

About methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate

methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate (PubChem CID 168513275) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
PubChem CID168513275
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1cc(Br)c(OC)cc1N1CCCC1
InChIInChI=1S/C13H16BrNO3/c1-17-12-8-11(15-5-3-4-6-15)9(7-10(12)14)13(16)18-2/h7-8H,3-6H2,1-2H3
InChIKeyBVSDHZNLJSPJJH-UHFFFAOYSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
CID 168515148
1-(4-bromo-2-chloro-5-methoxyphenyl)pyrrolidine
CID 168512756
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-iodo-4-methyl-2-pyrrolidin-1-ylbenzoate
CID 168512470
1-(2,4-dibromo-5-methoxyphenyl)piperidin-4-one
CID 103414426
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine
CID 144754383
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
1-(2,5-dimethoxy-4-piperidin-1-ylphenyl)-2-(methylamino)ethanone
CID 117472207
methyl 2-cyano-5-pyrrolidin-1-ylpyridine-4-carboxylate
CID 118695826
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate (CID 168513275) is methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate is COC(=O)c1cc(Br)c(OC)cc1N1CCCC1.
What is the InChIKey of methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate?
The InChIKey is BVSDHZNLJSPJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-12-8-11(15-5-3-4-6-15)9(7-10(12)14)13(16)18-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate?
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate has a molecular weight of 314.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 168513275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).