[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate

C21H36FNO4 — CID 15965659

IUPAC[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1C[C@H](NC(=O)CF)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C21H36FNO4/c1-14(24)26-18(15-8-6-5-7-9-15)12-17-10-16(23-20(25)13-22)11-19(27-17)21(2,3)4/h15-19H,5-13H2,1-4H3,(H,23,25)/t16-,17-,18+,19+/m0/s1
InChIKeyJNJBXPMDRBOVAE-INDMIFKZSA-N
MW385.52 g/mol
LogP3.94
Rot. Bonds6

About [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate

[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 15965659) has the molecular formula C21H36FNO4 and a molecular weight of 385.52 g/mol. Its IUPAC name is [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID15965659
Molecular FormulaC21H36FNO4
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCC(=O)O[C@H](C[C@@H]1C[C@H](NC(=O)CF)C[C@H](C(C)(C)C)O1)C1CCCCC1
InChIInChI=1S/C21H36FNO4/c1-14(24)26-18(15-8-6-5-7-9-15)12-17-10-16(23-20(25)13-22)11-19(27-17)21(2,3)4/h15-19H,5-13H2,1-4H3,(H,23,25)/t16-,17-,18+,19+/m0/s1
InChIKeyJNJBXPMDRBOVAE-INDMIFKZSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate (CID 15965659) is [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate is CC(=O)O[C@H](C[C@@H]1C[C@H](NC(=O)CF)C[C@H](C(C)(C)C)O1)C1CCCCC1.
What is the InChIKey of [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is JNJBXPMDRBOVAE-INDMIFKZSA-N. The full InChI is InChI=1S/C21H36FNO4/c1-14(24)26-18(15-8-6-5-7-9-15)12-17-10-16(23-20(25)13-22)11-19(27-17)21(2,3)4/h15-19H,5-13H2,1-4H3,(H,23,25)/t16-,17-,18+,19+/m0/s1.
What are the key properties of [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 385.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,4S,6R)-6-tert-butyl-4-[(2-fluoroacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 15965659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).