methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate

C13H17F6NO5 — CID 15748080

IUPACmethyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C(F)(F)F)[C@@H](CC(=O)OC)OC(=O)C(F)(F)F
InChIInChI=1S/C13H17F6NO5/c1-4-6(2)9(20-10(22)12(14,15)16)7(5-8(21)24-3)25-11(23)13(17,18)19/h6-7,9H,4-5H2,1-3H3,(H,20,22)/t6-,7-,9+/m1/s1
InChIKeyWGHFUJRCCWONSJ-BHNWBGBOSA-N
MW381.27 g/mol
LogP2.12
Rot. Bonds7

About methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate

methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate (PubChem CID 15748080) has the molecular formula C13H17F6NO5 and a molecular weight of 381.27 g/mol. Its IUPAC name is methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate.

Molecular Properties

Compound Namemethyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
PubChem CID15748080
Molecular FormulaC13H17F6NO5
Molecular Weight381.27 g/mol
Exact Mass381.10
IUPAC Namemethyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C(F)(F)F)[C@@H](CC(=O)OC)OC(=O)C(F)(F)F
InChIInChI=1S/C13H17F6NO5/c1-4-6(2)9(20-10(22)12(14,15)16)7(5-8(21)24-3)25-11(23)13(17,18)19/h6-7,9H,4-5H2,1-3H3,(H,20,22)/t6-,7-,9+/m1/s1
InChIKeyWGHFUJRCCWONSJ-BHNWBGBOSA-N
XLogP2.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate with MolForge

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Related Compounds

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate
CID 10061126
ethyl (3R,4S)-2,2-difluoro-3-methoxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 88271893
Ethyl 4-acetamido-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 88361758
(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate
CID 90710662
(3S,4R,5S)-3-hydroxy-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoic acid
CID 10989355
methyl (3S,4R,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748076
methyl (3R,4R,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748077
methyl (3R,4S,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748082
methyl (3S,4S,5S)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate
CID 15748083
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid
CID 171321000
(3R,4R,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetic acid
CID 171360871
(3R,4S,5S)-tert-Butyl 3-methoxy-5-methyl-4-(methylamino)heptanoate
CID 14730237

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate?
The IUPAC name of methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate (CID 15748080) is methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate.
What is the SMILES notation for methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate?
The canonical SMILES for methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate is CC[C@@H](C)[C@H](NC(=O)C(F)(F)F)[C@@H](CC(=O)OC)OC(=O)C(F)(F)F.
What is the InChIKey of methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate?
The InChIKey is WGHFUJRCCWONSJ-BHNWBGBOSA-N. The full InChI is InChI=1S/C13H17F6NO5/c1-4-6(2)9(20-10(22)12(14,15)16)7(5-8(21)24-3)25-11(23)13(17,18)19/h6-7,9H,4-5H2,1-3H3,(H,20,22)/t6-,7-,9+/m1/s1.
What are the key properties of methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate?
methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate has a molecular weight of 381.27 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5R)-5-methyl-4-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxyheptanoate is sourced from PubChem (CID 15748080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).