3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid

C13H15FN2O5S — CID 168675866

IUPAC3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H15FN2O5S/c1-7-10(15)3-9(13(18)19)4-11(7)16-5-8(2-12(16)17)6-22(14,20)21/h3-4,8H,2,5-6,15H2,1H3,(H,18,19)
InChIKeyFDPFRMWVZIFRRV-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.93
Rot. Bonds4

About 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid

3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid (PubChem CID 168675866) has the molecular formula C13H15FN2O5S and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
PubChem CID168675866
Molecular FormulaC13H15FN2O5S
Molecular Weight330.34 g/mol
Exact Mass330.07
IUPAC Name3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H15FN2O5S/c1-7-10(15)3-9(13(18)19)4-11(7)16-5-8(2-12(16)17)6-22(14,20)21/h3-4,8H,2,5-6,15H2,1H3,(H,18,19)
InChIKeyFDPFRMWVZIFRRV-UHFFFAOYSA-N
XLogP0.93
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 4413989
3-(1,1-Dioxothiazinan-2-yl)-5-(ethylamino)-2-fluorobenzoic acid
CID 69358512
5-(Ethylamino)-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 69358885
3-(1,1-Dioxo-1,2-thiazolidin-2-yl)-5-(ethylamino)-2-fluorobenzoic acid
CID 69360047
3-(1,1-Dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-2-fluorobenzoic acid
CID 69360052
Methyl 5-amino-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorobenzoate
CID 69360400
3-(1,1-Dihydroxy-1,2-thiazolidin-2-yl)-2-fluoro-5-(methylamino)benzoic acid
CID 69360403
5-Amino-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-4-methylbenzoic acid
CID 87797752
5-Amino-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzoic acid
CID 91321558
3-(3-Azabicyclo[3.1.0]hexan-3-yl)-5-fluoro-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]benzoic acid
CID 176326133
2-Fluoro-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-3-pyrrolidin-1-ylbenzoic acid
CID 176326152
5-(dimethylamino)-2-fluoro-4-[[(3S)-3-fluoropyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid
CID 176326249

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid (CID 168675866) is 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid is Cc1c(N)cc(C(=O)O)cc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid?
The InChIKey is FDPFRMWVZIFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5S/c1-7-10(15)3-9(13(18)19)4-11(7)16-5-8(2-12(16)17)6-22(14,20)21/h3-4,8H,2,5-6,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid?
3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid has a molecular weight of 330.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 168675866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).