methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate

C19H25NO5 — CID 166296448

IUPACmethyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate
SMILESCOC(=O)CC1CC2(CCC2)CN1C(=O)[C@@H](C)Oc1ccc(O)cc1
InChIInChI=1S/C19H25NO5/c1-13(25-16-6-4-15(21)5-7-16)18(23)20-12-19(8-3-9-19)11-14(20)10-17(22)24-2/h4-7,13-14,21H,3,8-12H2,1-2H3/t13-,14?/m1/s1
InChIKeyQVWVFHBLPHUBNB-KWCCSABGSA-N
MW347.41 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate

methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate (PubChem CID 166296448) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate
PubChem CID166296448
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate
SMILESCOC(=O)CC1CC2(CCC2)CN1C(=O)[C@@H](C)Oc1ccc(O)cc1
InChIInChI=1S/C19H25NO5/c1-13(25-16-6-4-15(21)5-7-16)18(23)20-12-19(8-3-9-19)11-14(20)10-17(22)24-2/h4-7,13-14,21H,3,8-12H2,1-2H3/t13-,14?/m1/s1
InChIKeyQVWVFHBLPHUBNB-KWCCSABGSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate?
The IUPAC name of methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate (CID 166296448) is methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate is COC(=O)CC1CC2(CCC2)CN1C(=O)[C@@H](C)Oc1ccc(O)cc1.
What is the InChIKey of methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate?
The InChIKey is QVWVFHBLPHUBNB-KWCCSABGSA-N. The full InChI is InChI=1S/C19H25NO5/c1-13(25-16-6-4-15(21)5-7-16)18(23)20-12-19(8-3-9-19)11-14(20)10-17(22)24-2/h4-7,13-14,21H,3,8-12H2,1-2H3/t13-,14?/m1/s1.
What are the key properties of methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate?
methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate has a molecular weight of 347.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2R)-2-(4-hydroxyphenoxy)propanoyl]-6-azaspiro[3.4]octan-7-yl]acetate is sourced from PubChem (CID 166296448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).