tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate

C30H33F3N2O6 — CID 118113380

IUPACtert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1=C(O)CC2(CCOCC2)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1=O
InChIInChI=1S/C30H33F3N2O6/c1-28(2,3)41-24(37)17-34-26(38)25-23(36)16-29(12-14-40-15-13-29)35(27(25)39)18-19-4-6-20(7-5-19)21-8-10-22(11-9-21)30(31,32)33/h4-11,36H,12-18H2,1-3H3,(H,34,38)
InChIKeyBUAQFJRDRYQTPZ-UHFFFAOYSA-N
MW574.60 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate

tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate (PubChem CID 118113380) has the molecular formula C30H33F3N2O6 and a molecular weight of 574.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate
PubChem CID118113380
Molecular FormulaC30H33F3N2O6
Molecular Weight574.60 g/mol
Exact Mass574.23
IUPAC Nametert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1=C(O)CC2(CCOCC2)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1=O
InChIInChI=1S/C30H33F3N2O6/c1-28(2,3)41-24(37)17-34-26(38)25-23(36)16-29(12-14-40-15-13-29)35(27(25)39)18-19-4-6-20(7-5-19)21-8-10-22(11-9-21)30(31,32)33/h4-11,36H,12-18H2,1-3H3,(H,34,38)
InChIKeyBUAQFJRDRYQTPZ-UHFFFAOYSA-N
XLogP4.92
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate (CID 118113380) is tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1=C(O)CC2(CCOCC2)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1=O.
What is the InChIKey of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate?
The InChIKey is BUAQFJRDRYQTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O6/c1-28(2,3)41-24(37)17-34-26(38)25-23(36)16-29(12-14-40-15-13-29)35(27(25)39)18-19-4-6-20(7-5-19)21-8-10-22(11-9-21)30(31,32)33/h4-11,36H,12-18H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate?
tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate has a molecular weight of 574.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-9-oxa-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetate is sourced from PubChem (CID 118113380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).