5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid

C15H18BrNO5 — CID 118435868

IUPAC5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1(C)CC(C(=O)O)NC1c1cc(Br)ccc1OC
InChIInChI=1S/C15H18BrNO5/c1-15(14(20)22-3)7-10(13(18)19)17-12(15)9-6-8(16)4-5-11(9)21-2/h4-6,10,12,17H,7H2,1-3H3,(H,18,19)
InChIKeyXIRFYPHAFBHKRN-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.12
Rot. Bonds4

About 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid

5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 118435868) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
PubChem CID118435868
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1(C)CC(C(=O)O)NC1c1cc(Br)ccc1OC
InChIInChI=1S/C15H18BrNO5/c1-15(14(20)22-3)7-10(13(18)19)17-12(15)9-6-8(16)4-5-11(9)21-2/h4-6,10,12,17H,7H2,1-3H3,(H,18,19)
InChIKeyXIRFYPHAFBHKRN-UHFFFAOYSA-N
XLogP2.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
methyl 1-(5-bromo-2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842825
3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid
CID 116829366
(8S)-8-(5-bromo-2-methoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52903131
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate
CID 144616481
4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3348205
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135
5-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82160176
methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate
CID 126565458
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid (CID 118435868) is 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid is COC(=O)C1(C)CC(C(=O)O)NC1c1cc(Br)ccc1OC.
What is the InChIKey of 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XIRFYPHAFBHKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-15(14(20)22-3)7-10(13(18)19)17-12(15)9-6-8(16)4-5-11(9)21-2/h4-6,10,12,17H,7H2,1-3H3,(H,18,19).
What are the key properties of 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid?
5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 372.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118435868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).