[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide

C8H13F3NO4S- — CID 101404788

IUPAC[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
SMILESCOC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3NO4S/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11/h5-6H,4H2,1-3H3/q-1/t6-/m0/s1
InChIKeyDHODVJOSLDUGHE-LURJTMIESA-N
MW276.26 g/mol
LogP1.80
Rot. Bonds5

About [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide

[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide (PubChem CID 101404788) has the molecular formula C8H13F3NO4S- and a molecular weight of 276.26 g/mol. Its IUPAC name is [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
PubChem CID101404788
Molecular FormulaC8H13F3NO4S-
Molecular Weight276.26 g/mol
Exact Mass276.05
IUPAC Name[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide
SMILESCOC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3NO4S/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11/h5-6H,4H2,1-3H3/q-1/t6-/m0/s1
InChIKeyDHODVJOSLDUGHE-LURJTMIESA-N
XLogP1.80
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-carboxy-3-methylbutyl)-(trifluoromethylsulfonyl)azanide
CID 177414276
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
[(1S,2S)-1-carboxy-2-methylbutyl]-(trifluoromethylsulfonyl)azanide
CID 102470557
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
methyl 4-methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanoate
CID 63900664
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate
CID 152605145
methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 86663801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide (CID 101404788) is [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide is COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
The InChIKey is DHODVJOSLDUGHE-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F3NO4S/c1-5(2)4-6(7(13)16-3)12-17(14,15)8(9,10)11/h5-6H,4H2,1-3H3/q-1/t6-/m0/s1.
What are the key properties of [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide?
[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide has a molecular weight of 276.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 101404788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).