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

C17H19F2NO3 — CID 122109083

IUPAC(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2(c3c(F)cccc3F)CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H19F2NO3/c1-10-8-20(9-11(10)15(21)22)16(23)17(6-3-7-17)14-12(18)4-2-5-13(14)19/h2,4-5,10-11H,3,6-9H2,1H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyLTZARAZHFSAXPL-GHMZBOCLSA-N
MW323.34 g/mol
LogP2.57
Rot. Bonds3

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

(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122109083) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122109083
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)C2(c3c(F)cccc3F)CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H19F2NO3/c1-10-8-20(9-11(10)15(21)22)16(23)17(6-3-7-17)14-12(18)4-2-5-13(14)19/h2,4-5,10-11H,3,6-9H2,1H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyLTZARAZHFSAXPL-GHMZBOCLSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 122108764
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 122109348
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 122108064
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122109236
(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950952
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 122109200
(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120977966
1-[(2-fluorophenyl)methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719531
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 124589951
[1-(2-fluorophenyl)cyclobutyl]-(4-methylpiperidin-1-yl)methanone
CID 110436577

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122109083) is (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)C2(c3c(F)cccc3F)CCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LTZARAZHFSAXPL-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-10-8-20(9-11(10)15(21)22)16(23)17(6-3-7-17)14-12(18)4-2-5-13(14)19/h2,4-5,10-11H,3,6-9H2,1H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122109083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).