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

C22H39NO5 — CID 154720732

IUPAC[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCOCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H39NO5/c1-15(24)27-19(16-9-7-6-8-10-16)13-18-11-17(23-21(25)14-26-5)12-20(28-18)22(2,3)4/h16-20H,6-14H2,1-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1
InChIKeyYARTZRKCWMKJCT-CBHJWYHGSA-N
MW397.56 g/mol
LogP3.61
Rot. Bonds7

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

[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate (PubChem CID 154720732) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
PubChem CID154720732
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Name[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate
SMILESCOCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C22H39NO5/c1-15(24)27-19(16-9-7-6-8-10-16)13-18-11-17(23-21(25)14-26-5)12-20(28-18)22(2,3)4/h16-20H,6-14H2,1-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1
InChIKeyYARTZRKCWMKJCT-CBHJWYHGSA-N
XLogP3.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The IUPAC name of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate (CID 154720732) is [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The canonical SMILES for [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate is COCC(=O)NC1C[C@@H](C[C@@H](OC(C)=O)C2CCCCC2)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
The InChIKey is YARTZRKCWMKJCT-CBHJWYHGSA-N. The full InChI is InChI=1S/C22H39NO5/c1-15(24)27-19(16-9-7-6-8-10-16)13-18-11-17(23-21(25)14-26-5)12-20(28-18)22(2,3)4/h16-20H,6-14H2,1-5H3,(H,23,25)/t17?,18-,19+,20+/m0/s1.
What are the key properties of [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate?
[(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate has a molecular weight of 397.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S,6R)-6-tert-butyl-4-[(2-methoxyacetyl)amino]oxan-2-yl]-1-cyclohexylethyl] acetate is sourced from PubChem (CID 154720732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).