1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C16H21F2NO3 — CID 122046301

IUPAC1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C)(C(=O)O)C2)cc(C)c1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-10-6-12(7-11(2)13(10)22-15(17)18)8-19-5-4-16(3,9-19)14(20)21/h6-7,15H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyGFEFKMLFBZYZAO-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.20
Rot. Bonds5

About 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046301) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046301
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc(CN2CCC(C)(C(=O)O)C2)cc(C)c1OC(F)F
InChIInChI=1S/C16H21F2NO3/c1-10-6-12(7-11(2)13(10)22-15(17)18)8-19-5-4-16(3,9-19)14(20)21/h6-7,15H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyGFEFKMLFBZYZAO-UHFFFAOYSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-bromo-2-(difluoromethoxy)-3-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046359
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 65068526
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
3-amino-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321188
1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046318
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529613
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064263
methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate
CID 120780333

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046301) is 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1cc(CN2CCC(C)(C(=O)O)C2)cc(C)c1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GFEFKMLFBZYZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10-6-12(7-11(2)13(10)22-15(17)18)8-19-5-4-16(3,9-19)14(20)21/h6-7,15H,4-5,8-9H2,1-3H3,(H,20,21).
What are the key properties of 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).