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

C17H19F2NO3 — CID 120529406

IUPAC1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)C1
InChIInChI=1S/C17H19F2NO3/c1-16(15(22)23)7-8-20(10-16)14(21)17(5-2-6-17)12-4-3-11(18)9-13(12)19/h3-4,9H,2,5-8,10H2,1H3,(H,22,23)
InChIKeyUJGUVCJPEQXFDO-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.71
Rot. Bonds3

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

1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 120529406) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID120529406
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)C1
InChIInChI=1S/C17H19F2NO3/c1-16(15(22)23)7-8-20(10-16)14(21)17(5-2-6-17)12-4-3-11(18)9-13(12)19/h3-4,9H,2,5-8,10H2,1H3,(H,22,23)
InChIKeyUJGUVCJPEQXFDO-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2,4-difluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120533926
(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132387
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
3-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
CID 63146569
1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257216
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
1-(2-bromo-4-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63142723
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256737
1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120977966
1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-sulfonamide
CID 154737138

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 120529406) is 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UJGUVCJPEQXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-16(15(22)23)7-8-20(10-16)14(21)17(5-2-6-17)12-4-3-11(18)9-13(12)19/h3-4,9H,2,5-8,10H2,1H3,(H,22,23).
What are the key properties of 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).