tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

C27H32F3N3O3 — CID 70229649

IUPACtert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCN(C)c1nc(C(F)(F)F)ccc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1
InChIInChI=1S/C27H32F3N3O3/c1-25(2,3)36-24(34)33-15-9-14-26(22(33)18-10-7-6-8-11-18)16-19(17-35-26)20-12-13-21(27(28,29)30)31-23(20)32(4)5/h6-8,10-13,16,22H,9,14-15,17H2,1-5H3/t22-,26+/m0/s1
InChIKeyHOGWVZMZPODMBZ-BKMJKUGQSA-N
MW503.57 g/mol
LogP6.09
Rot. Bonds3

About tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (PubChem CID 70229649) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
PubChem CID70229649
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Nametert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCN(C)c1nc(C(F)(F)F)ccc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1
InChIInChI=1S/C27H32F3N3O3/c1-25(2,3)36-24(34)33-15-9-14-26(22(33)18-10-7-6-8-11-18)16-19(17-35-26)20-12-13-21(27(28,29)30)31-23(20)32(4)5/h6-8,10-13,16,22H,9,14-15,17H2,1-5H3/t22-,26+/m0/s1
InChIKeyHOGWVZMZPODMBZ-BKMJKUGQSA-N
XLogP6.09
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The IUPAC name of tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (CID 70229649) is tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The canonical SMILES for tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is CN(C)c1nc(C(F)(F)F)ccc1C1=C[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)OC1.
What is the InChIKey of tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The InChIKey is HOGWVZMZPODMBZ-BKMJKUGQSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-25(2,3)36-24(34)33-15-9-14-26(22(33)18-10-7-6-8-11-18)16-19(17-35-26)20-12-13-21(27(28,29)30)31-23(20)32(4)5/h6-8,10-13,16,22H,9,14-15,17H2,1-5H3/t22-,26+/m0/s1.
What are the key properties of tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,10S)-3-[2-(dimethylamino)-6-(trifluoromethyl)-3-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is sourced from PubChem (CID 70229649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).