ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate

C15H23F3N2O5 — CID 168985850

IUPACethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(F)(F)F)C(=O)NCCC(C)C
InChIInChI=1S/C15H23F3N2O5/c1-4-24-14(23)11-10(25-11)13(22)20-9(7-15(16,17)18)12(21)19-6-5-8(2)3/h8-11H,4-7H2,1-3H3,(H,19,21)(H,20,22)/t9-,10-,11-/m0/s1
InChIKeyIIVICTWKNDYTKU-DCAQKATOSA-N
MW368.35 g/mol
LogP0.92
Rot. Bonds9

About ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 168985850) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID168985850
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Nameethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(F)(F)F)C(=O)NCCC(C)C
InChIInChI=1S/C15H23F3N2O5/c1-4-24-14(23)11-10(25-11)13(22)20-9(7-15(16,17)18)12(21)19-6-5-8(2)3/h8-11H,4-7H2,1-3H3,(H,19,21)(H,20,22)/t9-,10-,11-/m0/s1
InChIKeyIIVICTWKNDYTKU-DCAQKATOSA-N
XLogP0.92
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 168985850) is ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(F)(F)F)C(=O)NCCC(C)C.
What is the InChIKey of ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is IIVICTWKNDYTKU-DCAQKATOSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-4-24-14(23)11-10(25-11)13(22)20-9(7-15(16,17)18)12(21)19-6-5-8(2)3/h8-11H,4-7H2,1-3H3,(H,19,21)(H,20,22)/t9-,10-,11-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 168985850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).