tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate

C29H37F3N2O4 — CID 70289374

IUPACtert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate
SMILESCOc1ccc(C(F)(F)F)nc1[C@@H]1COC2(CCCCCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)C1
InChIInChI=1S/C29H37F3N2O4/c1-27(2,3)38-26(35)34-17-11-6-5-10-16-28(25(34)20-12-8-7-9-13-20)18-21(19-37-28)24-22(36-4)14-15-23(33-24)29(30,31)32/h7-9,12-15,21,25H,5-6,10-11,16-19H2,1-4H3/t21-,25-,28?/m0/s1
InChIKeyZYJOKAIQYCMPPY-XSSWLBODSA-N
MW534.62 g/mol
LogP7.29
Rot. Bonds3

About tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate

tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate (PubChem CID 70289374) has the molecular formula C29H37F3N2O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate
PubChem CID70289374
Molecular FormulaC29H37F3N2O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Nametert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate
SMILESCOc1ccc(C(F)(F)F)nc1[C@@H]1COC2(CCCCCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)C1
InChIInChI=1S/C29H37F3N2O4/c1-27(2,3)38-26(35)34-17-11-6-5-10-16-28(25(34)20-12-8-7-9-13-20)18-21(19-37-28)24-22(36-4)14-15-23(33-24)29(30,31)32/h7-9,12-15,21,25H,5-6,10-11,16-19H2,1-4H3/t21-,25-,28?/m0/s1
InChIKeyZYJOKAIQYCMPPY-XSSWLBODSA-N
XLogP7.29
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R,10S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-10-phenyl-1-oxa-9-azaspiro[4.5]decane;hydrochloride
CID 20651459
tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
CID 70290744
(3S,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecan-2-one
CID 70289159
tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
CID 70290292
tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 67667603
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
[(3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[3-methoxy-6-[2-(trifluoromethyl)imidazol-1-yl]-2-pyridinyl]-1-oxaspiro[4.4]nonan-8-yl]methanamine
CID 21310668
tert-butyl (2R,3S)-3-[(2R)-3-hydroxy-2-phenylpropyl]-2-phenyl-3-trimethylsilyloxypiperidine-1-carboxylate
CID 11059954
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate?
The IUPAC name of tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate (CID 70289374) is tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate.
What is the SMILES notation for tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate?
The canonical SMILES for tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate is COc1ccc(C(F)(F)F)nc1[C@@H]1COC2(CCCCCCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate?
The InChIKey is ZYJOKAIQYCMPPY-XSSWLBODSA-N. The full InChI is InChI=1S/C29H37F3N2O4/c1-27(2,3)38-26(35)34-17-11-6-5-10-16-28(25(34)20-12-8-7-9-13-20)18-21(19-37-28)24-22(36-4)14-15-23(33-24)29(30,31)32/h7-9,12-15,21,25H,5-6,10-11,16-19H2,1-4H3/t21-,25-,28?/m0/s1.
What are the key properties of tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate?
tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate is sourced from PubChem (CID 70289374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).