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

C26H38F3NO5 — CID 155108148

IUPAC[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCCCCC[C@H]1COC2(CCN(C(=O)O[C@H](COCc3ccc(OC)cc3)C(F)(F)F)CC2)C1
InChIInChI=1S/C26H38F3NO5/c1-3-4-5-6-7-21-16-25(34-18-21)12-14-30(15-13-25)24(31)35-23(26(27,28)29)19-33-17-20-8-10-22(32-2)11-9-20/h8-11,21,23H,3-7,12-19H2,1-2H3/t21-,23-/m1/s1
InChIKeyIJHNBTGKZLGHFI-FYYLOGMGSA-N
MW501.59 g/mol
LogP6.12
Rot. Bonds11

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

[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 155108148) has the molecular formula C26H38F3NO5 and a molecular weight of 501.59 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-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] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID155108148
Molecular FormulaC26H38F3NO5
Molecular Weight501.59 g/mol
Exact Mass501.27
IUPAC Name[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCCCCC[C@H]1COC2(CCN(C(=O)O[C@H](COCc3ccc(OC)cc3)C(F)(F)F)CC2)C1
InChIInChI=1S/C26H38F3NO5/c1-3-4-5-6-7-21-16-25(34-18-21)12-14-30(15-13-25)24(31)35-23(26(27,28)29)19-33-17-20-8-10-22(32-2)11-9-20/h8-11,21,23H,3-7,12-19H2,1-2H3/t21-,23-/m1/s1
InChIKeyIJHNBTGKZLGHFI-FYYLOGMGSA-N
XLogP6.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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] (3R)-3-hexyl-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] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 155108148) is [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-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] (3R)-3-hexyl-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] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CCCCCC[C@H]1COC2(CCN(C(=O)O[C@H](COCc3ccc(OC)cc3)C(F)(F)F)CC2)C1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is IJHNBTGKZLGHFI-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H38F3NO5/c1-3-4-5-6-7-21-16-25(34-18-21)12-14-30(15-13-25)24(31)35-23(26(27,28)29)19-33-17-20-8-10-22(32-2)11-9-20/h8-11,21,23H,3-7,12-19H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] (3R)-3-hexyl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155108148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).