methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate

C15H27NO5 — CID 11370088

IUPACmethyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C15H27NO5/c1-9-7-11(16-14(18)21-15(3,4)5)10(2)20-12(9)8-13(17)19-6/h9-12H,7-8H2,1-6H3,(H,16,18)/t9-,10+,11+,12-/m0/s1
InChIKeyMMGFJSWTSHIGCQ-QCNOEVLYSA-N
MW301.38 g/mol
LogP2.26
Rot. Bonds3

About methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate

methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate (PubChem CID 11370088) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate
PubChem CID11370088
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Namemethyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C15H27NO5/c1-9-7-11(16-14(18)21-15(3,4)5)10(2)20-12(9)8-13(17)19-6/h9-12H,7-8H2,1-6H3,(H,16,18)/t9-,10+,11+,12-/m0/s1
InChIKeyMMGFJSWTSHIGCQ-QCNOEVLYSA-N
XLogP2.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate (CID 11370088) is methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate is COC(=O)C[C@@H]1O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate?
The InChIKey is MMGFJSWTSHIGCQ-QCNOEVLYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-9-7-11(16-14(18)21-15(3,4)5)10(2)20-12(9)8-13(17)19-6/h9-12H,7-8H2,1-6H3,(H,16,18)/t9-,10+,11+,12-/m0/s1.
What are the key properties of methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate?
methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate has a molecular weight of 301.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,5R,6R)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]acetate is sourced from PubChem (CID 11370088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).