methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate

C13H16BrNO2 — CID 146208889

IUPACmethyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(CN2CCCC2)c1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)11-6-10(7-12(14)8-11)9-15-4-2-3-5-15/h6-8H,2-5,9H2,1H3
InChIKeyFQMVIVOLHHYPOI-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.83
Rot. Bonds3

About methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate

methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 146208889) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID146208889
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(CN2CCCC2)c1
InChIInChI=1S/C13H16BrNO2/c1-17-13(16)11-6-10(7-12(14)8-11)9-15-4-2-3-5-15/h6-8H,2-5,9H2,1H3
InChIKeyFQMVIVOLHHYPOI-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
CID 155804241
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 5-bromo-2-(piperidin-1-ylmethyl)furan-3-carboxylate
CID 134159328
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate (CID 146208889) is methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate is COC(=O)c1cc(Br)cc(CN2CCCC2)c1.
What is the InChIKey of methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is FQMVIVOLHHYPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13(16)11-6-10(7-12(14)8-11)9-15-4-2-3-5-15/h6-8H,2-5,9H2,1H3.
What are the key properties of methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate?
methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 298.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 146208889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).