ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate

C13H23NO5 — CID 58498896

IUPACethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)OC)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H23NO5/c1-5-18-12(15)11(14-13(16)17-4)10-6-8(2)19-9(3)7-10/h8-11H,5-7H2,1-4H3,(H,14,16)/t8-,9+,10?,11?
InChIKeyAGGSWEXACSAIIC-IXBNRNDTSA-N
MW273.33 g/mol
LogP1.48
Rot. Bonds4

About ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate

ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate (PubChem CID 58498896) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate
PubChem CID58498896
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)OC)C1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H23NO5/c1-5-18-12(15)11(14-13(16)17-4)10-6-8(2)19-9(3)7-10/h8-11H,5-7H2,1-4H3,(H,14,16)/t8-,9+,10?,11?
InChIKeyAGGSWEXACSAIIC-IXBNRNDTSA-N
XLogP1.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate?
The IUPAC name of ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate (CID 58498896) is ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate.
What is the SMILES notation for ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate?
The canonical SMILES for ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate is CCOC(=O)C(NC(=O)OC)C1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate?
The InChIKey is AGGSWEXACSAIIC-IXBNRNDTSA-N. The full InChI is InChI=1S/C13H23NO5/c1-5-18-12(15)11(14-13(16)17-4)10-6-8(2)19-9(3)7-10/h8-11H,5-7H2,1-4H3,(H,14,16)/t8-,9+,10?,11?.
What are the key properties of ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate?
ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate has a molecular weight of 273.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetate is sourced from PubChem (CID 58498896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).