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

C26H31F3N2O4 — CID 70228017

IUPACtert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
SMILESCOc1ccc(C(F)(F)F)nc1[C@H]1CO[C@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)C1
InChIInChI=1S/C26H31F3N2O4/c1-24(2,3)35-23(32)31-14-8-13-25(22(31)17-9-6-5-7-10-17)15-18(16-34-25)21-19(33-4)11-12-20(30-21)26(27,28)29/h5-7,9-12,18,22H,8,13-16H2,1-4H3/t18-,22+,25-/m1/s1
InChIKeyGEFUHLLWWDXVFF-WSUBETFTSA-N
MW492.54 g/mol
LogP6.12
Rot. Bonds3

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

tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate (PubChem CID 70228017) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
PubChem CID70228017
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Nametert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
SMILESCOc1ccc(C(F)(F)F)nc1[C@H]1CO[C@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)C1
InChIInChI=1S/C26H31F3N2O4/c1-24(2,3)35-23(32)31-14-8-13-25(22(31)17-9-6-5-7-10-17)15-18(16-34-25)21-19(33-4)11-12-20(30-21)26(27,28)29/h5-7,9-12,18,22H,8,13-16H2,1-4H3/t18-,22+,25-/m1/s1
InChIKeyGEFUHLLWWDXVFF-WSUBETFTSA-N
XLogP6.12
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
The IUPAC name of tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate (CID 70228017) is tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate is COc1ccc(C(F)(F)F)nc1[C@H]1CO[C@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
The InChIKey is GEFUHLLWWDXVFF-WSUBETFTSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-24(2,3)35-23(32)31-14-8-13-25(22(31)17-9-6-5-7-10-17)15-18(16-34-25)21-19(33-4)11-12-20(30-21)26(27,28)29/h5-7,9-12,18,22H,8,13-16H2,1-4H3/t18-,22+,25-/m1/s1.
What are the key properties of tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate?
tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 70228017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).