[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H24F3NO6 — CID 135237235

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(=O)CO3)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO6/c1-27-16-4-2-14(3-5-16)11-28-13-17(20(21,22)23)30-18(26)24-8-6-19(7-9-24)10-15(25)12-29-19/h2-5,17H,6-13H2,1H3/t17-/m1/s1
InChIKeyKSRWCOQEFYXTNG-QGZVFWFLSA-N
MW431.41 g/mol
LogP3.10
Rot. Bonds6

About [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135237235) has the molecular formula C20H24F3NO6 and a molecular weight of 431.41 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135237235
Molecular FormulaC20H24F3NO6
Molecular Weight431.41 g/mol
Exact Mass431.16
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCOc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(=O)CO3)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3NO6/c1-27-16-4-2-14(3-5-16)11-28-13-17(20(21,22)23)30-18(26)24-8-6-19(7-9-24)10-15(25)12-29-19/h2-5,17H,6-13H2,1H3/t17-/m1/s1
InChIKeyKSRWCOQEFYXTNG-QGZVFWFLSA-N
XLogP3.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135237235) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is COc1ccc(COC[C@@H](OC(=O)N2CCC3(CC2)CC(=O)CO3)C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is KSRWCOQEFYXTNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24F3NO6/c1-27-16-4-2-14(3-5-16)11-28-13-17(20(21,22)23)30-18(26)24-8-6-19(7-9-24)10-15(25)12-29-19/h2-5,17H,6-13H2,1H3/t17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135237235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).