methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate

C13H16FNO5S — CID 118222649

IUPACmethyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate
SMILESCOC(=O)CNC(C1COC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-19-12(16)6-15-13(9-7-20-8-9)21(17,18)11-4-2-10(14)3-5-11/h2-5,9,13,15H,6-8H2,1H3
InChIKeyOCGQFAXSABNMHR-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.33
Rot. Bonds6

About methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate

methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate (PubChem CID 118222649) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate
PubChem CID118222649
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Namemethyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate
SMILESCOC(=O)CNC(C1COC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-19-12(16)6-15-13(9-7-20-8-9)21(17,18)11-4-2-10(14)3-5-11/h2-5,9,13,15H,6-8H2,1H3
InChIKeyOCGQFAXSABNMHR-UHFFFAOYSA-N
XLogP0.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4-fluorobenzoyl)amino]-3-(oxetan-3-yl)propanoate
CID 175544254
N-(4-fluorophenyl)sulfonyl-N-methyl-2-(oxolan-3-yl)acetamide
CID 146089335
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
methyl 3-cyclopentyl-3-[(4-fluorophenyl)methylamino]propanoate
CID 58000258
methyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
CID 170984965
methyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetate
CID 60714004
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
4-[ethyl-(4-fluorophenyl)sulfonylamino]oxolane-3-carboxylic acid
CID 66245653
N-tert-butyl-2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]acetamide
CID 115356216
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
methyl 2-[(2R,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654071
methyl 2-[(2S,4aR,12aS)-8-[(4-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate (CID 118222649) is methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate is COC(=O)CNC(C1COC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate?
The InChIKey is OCGQFAXSABNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-19-12(16)6-15-13(9-7-20-8-9)21(17,18)11-4-2-10(14)3-5-11/h2-5,9,13,15H,6-8H2,1H3.
What are the key properties of methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate?
methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate has a molecular weight of 317.34 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-fluorophenyl)sulfonyl-(oxetan-3-yl)methyl]amino]acetate is sourced from PubChem (CID 118222649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).