1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

C14H17F2NO2 — CID 65063566

IUPAC1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)c2c(F)cccc2F)CC1C(=O)O
InChIInChI=1S/C14H17F2NO2/c1-8-6-17(7-10(8)14(18)19)9(2)13-11(15)4-3-5-12(13)16/h3-5,8-10H,6-7H2,1-2H3,(H,18,19)
InChIKeyCNIBGPCKACBNQB-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.68
Rot. Bonds3

About 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 65063566) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID65063566
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(C)c2c(F)cccc2F)CC1C(=O)O
InChIInChI=1S/C14H17F2NO2/c1-8-6-17(7-10(8)14(18)19)9(2)13-11(15)4-3-5-12(13)16/h3-5,8-10H,6-7H2,1-2H3,(H,18,19)
InChIKeyCNIBGPCKACBNQB-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 65063566) is 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(C)c2c(F)cccc2F)CC1C(=O)O.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CNIBGPCKACBNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-8-6-17(7-10(8)14(18)19)9(2)13-11(15)4-3-5-12(13)16/h3-5,8-10H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65063566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).