methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate

C11H17F3N2O4 — CID 7044776

IUPACmethyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate
SMILESCOC(=O)[C@@](NC[C@H]1CCCO1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-7(17)16-10(9(18)19-2,11(12,13)14)15-6-8-4-3-5-20-8/h8,15H,3-6H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyAEVAGMQDQDFUJV-PSASIEDQSA-N
MW298.26 g/mol
LogP0.32
Rot. Bonds5

About methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate

methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate (PubChem CID 7044776) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate
PubChem CID7044776
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Namemethyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate
SMILESCOC(=O)[C@@](NC[C@H]1CCCO1)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-7(17)16-10(9(18)19-2,11(12,13)14)15-6-8-4-3-5-20-8/h8,15H,3-6H2,1-2H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyAEVAGMQDQDFUJV-PSASIEDQSA-N
XLogP0.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate
CID 5201577
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
CID 60993623
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
4-methoxy-2,4-dimethyl-2-(oxolan-2-ylmethylamino)pentanoic acid
CID 60990995
2-cyclohexyl-2-(oxolan-2-ylmethylamino)propanoic acid
CID 63323875
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
methyl (2S)-2-acetamido-2-[(3,4-dimethoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3,3,3-trifluoropropanoate
CID 42554582
N-[1,1,1,3,3,3-hexafluoro-2-(oxolan-2-ylmethylamino)propan-2-yl]-2-phenylacetamide
CID 16763914
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(oxolan-2-ylmethyl)hexanediamide
CID 4206975
N-(oxolan-2-ylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 51078872

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate (CID 7044776) is methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate is COC(=O)[C@@](NC[C@H]1CCCO1)(NC(C)=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate?
The InChIKey is AEVAGMQDQDFUJV-PSASIEDQSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-7(17)16-10(9(18)19-2,11(12,13)14)15-6-8-4-3-5-20-8/h8,15H,3-6H2,1-2H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate?
methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate has a molecular weight of 298.26 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate is sourced from PubChem (CID 7044776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).