[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C19H17F3N2O5 — CID 8958469

IUPAC[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H17F3N2O5/c1-12(16(25)24-18(27)23-11-13-5-3-2-4-6-13)28-17(26)14-7-9-15(10-8-14)29-19(20,21)22/h2-10,12H,11H2,1H3,(H2,23,24,25,27)/t12-/m1/s1
InChIKeyMJXAZCJQEAGVDL-GFCCVEGCSA-N
MW410.35 g/mol
LogP3.16
Rot. Bonds6

About [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 8958469) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID8958469
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H17F3N2O5/c1-12(16(25)24-18(27)23-11-13-5-3-2-4-6-13)28-17(26)14-7-9-15(10-8-14)29-19(20,21)22/h2-10,12H,11H2,1H3,(H2,23,24,25,27)/t12-/m1/s1
InChIKeyMJXAZCJQEAGVDL-GFCCVEGCSA-N
XLogP3.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55423610
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959179
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 55835853
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958349
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55419042
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxypropanoate
CID 55417062
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 8958469) is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is C[C@@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is MJXAZCJQEAGVDL-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-12(16(25)24-18(27)23-11-13-5-3-2-4-6-13)28-17(26)14-7-9-15(10-8-14)29-19(20,21)22/h2-10,12H,11H2,1H3,(H2,23,24,25,27)/t12-/m1/s1.
What are the key properties of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 410.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 8958469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).