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

C13H16FNO5S — CID 118222651

IUPACmethyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate
SMILESCOC(=O)CN(CC1COC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-19-13(16)7-15(6-10-8-20-9-10)21(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyBXGCBBUOPSYKRN-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.64
Rot. Bonds6

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

methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate (PubChem CID 118222651) 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-ylmethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate
PubChem CID118222651
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Namemethyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate
SMILESCOC(=O)CN(CC1COC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO5S/c1-19-13(16)7-15(6-10-8-20-9-10)21(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3
InChIKeyBXGCBBUOPSYKRN-UHFFFAOYSA-N
XLogP0.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate?
The IUPAC name of methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate (CID 118222651) is methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate is COC(=O)CN(CC1COC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate?
The InChIKey is BXGCBBUOPSYKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-19-13(16)7-15(6-10-8-20-9-10)21(17,18)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate?
methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate has a molecular weight of 317.34 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)sulfonyl-(oxetan-3-ylmethyl)amino]acetate is sourced from PubChem (CID 118222651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).