tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

C29H30F3NO6 — CID 11455572

IUPACtert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(C=C(c3cc(OC(F)(F)F)ccc3OC3CC3)C(=O)O2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H30F3NO6/c1-27(2,3)39-26(35)33-15-7-14-28(24(33)18-8-5-4-6-9-18)17-22(25(34)38-28)21-16-20(37-29(30,31)32)12-13-23(21)36-19-10-11-19/h4-6,8-9,12-13,16-17,19,24H,7,10-11,14-15H2,1-3H3/t24-,28+/m0/s1
InChIKeyCSLZRMSPABFFQQ-RBJSKKJNSA-N
MW545.55 g/mol
LogP6.58
Rot. Bonds5

About tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate

tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (PubChem CID 11455572) has the molecular formula C29H30F3NO6 and a molecular weight of 545.55 g/mol. Its IUPAC name is tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
PubChem CID11455572
Molecular FormulaC29H30F3NO6
Molecular Weight545.55 g/mol
Exact Mass545.20
IUPAC Nametert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(C=C(c3cc(OC(F)(F)F)ccc3OC3CC3)C(=O)O2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H30F3NO6/c1-27(2,3)39-26(35)33-15-7-14-28(24(33)18-8-5-4-6-9-18)17-22(25(34)38-28)21-16-20(37-29(30,31)32)12-13-23(21)36-19-10-11-19/h4-6,8-9,12-13,16-17,19,24H,7,10-11,14-15H2,1-3H3/t24-,28+/m0/s1
InChIKeyCSLZRMSPABFFQQ-RBJSKKJNSA-N
XLogP6.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11203140
tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate
CID 11966999
tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
CID 70290744
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 67667603
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl (2R)-2-[[2-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 135304625
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The IUPAC name of tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate (CID 11455572) is tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-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-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The canonical SMILES for tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]2(C=C(c3cc(OC(F)(F)F)ccc3OC3CC3)C(=O)O2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
The InChIKey is CSLZRMSPABFFQQ-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H30F3NO6/c1-27(2,3)39-26(35)33-15-7-14-28(24(33)18-8-5-4-6-9-18)17-22(25(34)38-28)21-16-20(37-29(30,31)32)12-13-23(21)36-19-10-11-19/h4-6,8-9,12-13,16-17,19,24H,7,10-11,14-15H2,1-3H3/t24-,28+/m0/s1.
What are the key properties of tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate?
tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate has a molecular weight of 545.55 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate is sourced from PubChem (CID 11455572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).