methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate

C13H15FN2O5S — CID 168675534

IUPACmethyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS(=O)(=O)F)CC2=O)c(N)c1
InChIInChI=1S/C13H15FN2O5S/c1-21-13(18)9-2-3-11(10(15)5-9)16-6-8(4-12(16)17)7-22(14,19)20/h2-3,5,8H,4,6-7,15H2,1H3
InChIKeyQDFGPKAVEVQFSF-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.71
Rot. Bonds4

About methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168675534) has the molecular formula C13H15FN2O5S and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168675534
Molecular FormulaC13H15FN2O5S
Molecular Weight330.34 g/mol
Exact Mass330.07
IUPAC Namemethyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS(=O)(=O)F)CC2=O)c(N)c1
InChIInChI=1S/C13H15FN2O5S/c1-21-13(18)9-2-3-11(10(15)5-9)16-6-8(4-12(16)17)7-22(14,19)20/h2-3,5,8H,4,6-7,15H2,1H3
InChIKeyQDFGPKAVEVQFSF-UHFFFAOYSA-N
XLogP0.71
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 168675866
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168675534) is methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CS(=O)(=O)F)CC2=O)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is QDFGPKAVEVQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5S/c1-21-13(18)9-2-3-11(10(15)5-9)16-6-8(4-12(16)17)7-22(14,19)20/h2-3,5,8H,4,6-7,15H2,1H3.
What are the key properties of methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 330.34 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168675534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).