[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C13H13F2NO7S — CID 8951876

IUPAC[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H13F2NO7S/c1-7(10(17)16-13(19)22-2)23-11(18)8-3-5-9(6-4-8)24(20,21)12(14)15/h3-7,12H,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyFWABKKJNDNRUFE-SSDOTTSWSA-N
MW365.31 g/mol
LogP1.11
Rot. Bonds5

About [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8951876) has the molecular formula C13H13F2NO7S and a molecular weight of 365.31 g/mol. Its IUPAC name is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID8951876
Molecular FormulaC13H13F2NO7S
Molecular Weight365.31 g/mol
Exact Mass365.04
IUPAC Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H13F2NO7S/c1-7(10(17)16-13(19)22-2)23-11(18)8-3-5-9(6-4-8)24(20,21)12(14)15/h3-7,12H,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyFWABKKJNDNRUFE-SSDOTTSWSA-N
XLogP1.11
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-(propylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
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[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
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[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 16513270
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 8951876) is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is COC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is FWABKKJNDNRUFE-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13F2NO7S/c1-7(10(17)16-13(19)22-2)23-11(18)8-3-5-9(6-4-8)24(20,21)12(14)15/h3-7,12H,1-2H3,(H,16,17,19)/t7-/m1/s1.
What are the key properties of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 365.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8951876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).