[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C17H25F3N2O6 — CID 167271003

IUPAC[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)C(F)(F)F)C(=O)OCOC(=O)N(C)[C@]1(C)CCCCC1=O
InChIInChI=1S/C17H25F3N2O6/c1-10(2)12(21-14(25)17(18,19)20)13(24)27-9-28-15(26)22(4)16(3)8-6-5-7-11(16)23/h10,12H,5-9H2,1-4H3,(H,21,25)/t12?,16-/m1/s1
InChIKeyAXTJWRZZPUCPNT-PVQCJRHBSA-N
MW410.39 g/mol
LogP2.16
Rot. Bonds6

About [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 167271003) has the molecular formula C17H25F3N2O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Name[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID167271003
Molecular FormulaC17H25F3N2O6
Molecular Weight410.39 g/mol
Exact Mass410.17
IUPAC Name[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)C(F)(F)F)C(=O)OCOC(=O)N(C)[C@]1(C)CCCCC1=O
InChIInChI=1S/C17H25F3N2O6/c1-10(2)12(21-14(25)17(18,19)20)13(24)27-9-28-15(26)22(4)16(3)8-6-5-7-11(16)23/h10,12H,5-9H2,1-4H3,(H,21,25)/t12?,16-/m1/s1
InChIKeyAXTJWRZZPUCPNT-PVQCJRHBSA-N
XLogP2.16
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 167271003) is [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CC(C)C(NC(=O)C(F)(F)F)C(=O)OCOC(=O)N(C)[C@]1(C)CCCCC1=O.
What is the InChIKey of [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is AXTJWRZZPUCPNT-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H25F3N2O6/c1-10(2)12(21-14(25)17(18,19)20)13(24)27-9-28-15(26)22(4)16(3)8-6-5-7-11(16)23/h10,12H,5-9H2,1-4H3,(H,21,25)/t12?,16-/m1/s1.
What are the key properties of [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
[methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 410.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(1R)-1-methyl-2-oxocyclohexyl]carbamoyl]oxymethyl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 167271003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).