1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C15H18BrF2NO3 — CID 122046359

IUPAC1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)cc(CN2CCC(C)(C(=O)O)C2)c1OC(F)F
InChIInChI=1S/C15H18BrF2NO3/c1-9-5-11(16)6-10(12(9)22-14(17)18)7-19-4-3-15(2,8-19)13(20)21/h5-6,14H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyUPWGKZNWHSHHNH-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.66
Rot. Bonds5

About 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046359) has the molecular formula C15H18BrF2NO3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046359
Molecular FormulaC15H18BrF2NO3
Molecular Weight378.21 g/mol
Exact Mass377.04
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(Br)cc(CN2CCC(C)(C(=O)O)C2)c1OC(F)F
InChIInChI=1S/C15H18BrF2NO3/c1-9-5-11(16)6-10(12(9)22-14(17)18)7-19-4-3-15(2,8-19)13(20)21/h5-6,14H,3-4,7-8H2,1-2H3,(H,20,21)
InChIKeyUPWGKZNWHSHHNH-UHFFFAOYSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046301
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[(2-bromophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147916
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65323230
1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114077323
1-[(4,5-dibromothiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102845070
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096
2-[5-bromo-2-(difluoromethoxy)-3-methylphenyl]ethanamine
CID 112621644
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052517

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046359) is 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(Br)cc(CN2CCC(C)(C(=O)O)C2)c1OC(F)F.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UPWGKZNWHSHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO3/c1-9-5-11(16)6-10(12(9)22-14(17)18)7-19-4-3-15(2,8-19)13(20)21/h5-6,14H,3-4,7-8H2,1-2H3,(H,20,21).
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 378.21 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).