1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C14H18BrNO4 — CID 65064262

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CCC(C)(C(=O)O)C2)cc(Br)c1O
InChIInChI=1S/C14H18BrNO4/c1-14(13(18)19)3-4-16(8-14)7-9-5-10(15)12(17)11(6-9)20-2/h5-6,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyHSOGBQGHGFXTQD-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.46
Rot. Bonds4

About 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 65064262) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID65064262
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(CN2CCC(C)(C(=O)O)C2)cc(Br)c1O
InChIInChI=1S/C14H18BrNO4/c1-14(13(18)19)3-4-16(8-14)7-9-5-10(15)12(17)11(6-9)20-2/h5-6,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyHSOGBQGHGFXTQD-UHFFFAOYSA-N
XLogP2.46
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 82956689
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 65064262) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(CN2CCC(C)(C(=O)O)C2)cc(Br)c1O.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HSOGBQGHGFXTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(13(18)19)3-4-16(8-14)7-9-5-10(15)12(17)11(6-9)20-2/h5-6,17H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 344.21 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65064262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).