1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid

C15H19F2NO3 — CID 79376828

IUPAC1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1OC(F)F)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H19F2NO3/c1-9(18-8-7-12(10(18)2)14(19)20)11-5-3-4-6-13(11)21-15(16)17/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,19,20)
InChIKeyICEUHVFKPLEWCH-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.14
Rot. Bonds5

About 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79376828) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79376828
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccccc1OC(F)F)N1CCC(C(=O)O)C1C
InChIInChI=1S/C15H19F2NO3/c1-9(18-8-7-12(10(18)2)14(19)20)11-5-3-4-6-13(11)21-15(16)17/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,19,20)
InChIKeyICEUHVFKPLEWCH-UHFFFAOYSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 65066569
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-yl]acetic acid
CID 65068169
1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
CID 65072099
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376854
2-methyl-1-(1-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 79383099
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]acetic acid
CID 65069833
1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383025
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
2-methyl-1-(1-phenylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 79383005
4-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674056
[1-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylpiperidin-3-yl]methanamine
CID 114959943
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79376828) is 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid is CC(c1ccccc1OC(F)F)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ICEUHVFKPLEWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(18-8-7-12(10(18)2)14(19)20)11-5-3-4-6-13(11)21-15(16)17/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 299.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79376828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).