1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

C18H21F2NO4 — CID 122109200

IUPAC1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)C2(c3c(F)cccc3F)CCC2)C1
InChIInChI=1S/C18H21F2NO4/c1-25-11-17(16(23)24)8-9-21(10-17)15(22)18(6-3-7-18)14-12(19)4-2-5-13(14)20/h2,4-5H,3,6-11H2,1H3,(H,23,24)
InChIKeyRVWMQXOPXVZMRD-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.34
Rot. Bonds5

About 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122109200) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID122109200
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(C(=O)C2(c3c(F)cccc3F)CCC2)C1
InChIInChI=1S/C18H21F2NO4/c1-25-11-17(16(23)24)8-9-21(10-17)15(22)18(6-3-7-18)14-12(19)4-2-5-13(14)20/h2,4-5H,3,6-11H2,1H3,(H,23,24)
InChIKeyRVWMQXOPXVZMRD-UHFFFAOYSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
(3R)-1-(2,3-dihydro-1H-indene-4-carbonyl)-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 129469474
3-(methoxymethyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 172548571
(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122109083
(5S)-7-[(2,3-difluorophenyl)methyl]-2-[1-(methoxymethyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126426601
[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 118662277
(3R)-3-(methoxymethyl)-1-[(2R)-2-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 129469529
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 122109348

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (CID 122109200) is 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is COCC1(C(=O)O)CCN(C(=O)C2(c3c(F)cccc3F)CCC2)C1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RVWMQXOPXVZMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-25-11-17(16(23)24)8-9-21(10-17)15(22)18(6-3-7-18)14-12(19)4-2-5-13(14)20/h2,4-5H,3,6-11H2,1H3,(H,23,24).
What are the key properties of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122109200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).