methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate

C12H14Br2N2O2 — CID 79731064

IUPACmethyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCNC1
InChIInChI=1S/C12H14Br2N2O2/c1-18-12(17)9-4-7(13)5-10(14)11(9)16-8-2-3-15-6-8/h4-5,8,15-16H,2-3,6H2,1H3
InChIKeyALIFWGYNHRKRDS-UHFFFAOYSA-N
MW378.06 g/mol
LogP2.77
Rot. Bonds3

About methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate

methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate (PubChem CID 79731064) has the molecular formula C12H14Br2N2O2 and a molecular weight of 378.06 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
PubChem CID79731064
Molecular FormulaC12H14Br2N2O2
Molecular Weight378.06 g/mol
Exact Mass375.94
IUPAC Namemethyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCNC1
InChIInChI=1S/C12H14Br2N2O2/c1-18-12(17)9-4-7(13)5-10(14)11(9)16-8-2-3-15-6-8/h4-5,8,15-16H,2-3,6H2,1H3
InChIKeyALIFWGYNHRKRDS-UHFFFAOYSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
CID 64501332
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
N-(2,4-dibromophenyl)pyrrolidin-3-amine
CID 79725192
N-(2,4,6-trimethoxyphenyl)pyrrolidin-3-amine
CID 115118637
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066
[5-bromo-3-(methylamino)-2-[[(3R)-piperidin-3-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 175631376
methyl 2-methyl-5-(pyrrolidin-3-ylsulfamoyl)furan-3-carboxylate
CID 119967240
methyl 6-(pyrrolidin-3-ylamino)pyrazine-2-carboxylate
CID 66455769

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate (CID 79731064) is methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC1CCNC1.
What is the InChIKey of methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate?
The InChIKey is ALIFWGYNHRKRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O2/c1-18-12(17)9-4-7(13)5-10(14)11(9)16-8-2-3-15-6-8/h4-5,8,15-16H,2-3,6H2,1H3.
What are the key properties of methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate?
methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate has a molecular weight of 378.06 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate is sourced from PubChem (CID 79731064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).