tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

C28H31F3N2O5 — CID 21302723

IUPACtert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(=O)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N2O5/c1-16(34)37-18-6-7-19(22(14-18)28(29,30)31)17-12-20-21-15-32(26(35)38-27(2,3)4)10-8-23(21)33-9-5-11-36-24(13-17)25(20)33/h6-7,12-14,21,23H,5,8-11,15H2,1-4H3/t21-,23-/m0/s1
InChIKeyBOEYEPQCNKSOIE-GMAHTHKFSA-N
MW532.56 g/mol
LogP5.99
Rot. Bonds2

About tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 21302723) has the molecular formula C28H31F3N2O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID21302723
Molecular FormulaC28H31F3N2O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Nametert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCC(=O)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N2O5/c1-16(34)37-18-6-7-19(22(14-18)28(29,30)31)17-12-20-21-15-32(26(35)38-27(2,3)4)10-8-23(21)33-9-5-11-36-24(13-17)25(20)33/h6-7,12-14,21,23H,5,8-11,15H2,1-4H3/t21-,23-/m0/s1
InChIKeyBOEYEPQCNKSOIE-GMAHTHKFSA-N
XLogP5.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one
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Tert-butyl 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 10182790
tert-butyl (6aS,10aR)-2-[4-isopropoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10391360
tert-butyl (6aS,10aR)-2-[4-ethoxy-2-(trifluoromethyl)phenyl]4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10435595
NK36K7QB8G
CID 11430408
(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene-6-carboxylic acid
CID 20576992
(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627672
(11R,16S)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627684
tert-butyl (10R,15S)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302662
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302691
tert-butyl (11S,16R)-3-[2-(trifluoromethyl)-4-tri(propan-2-yl)silyloxyphenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302708

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The IUPAC name of tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 21302723) is tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The canonical SMILES for tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CC(=O)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N4CCCO3)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is BOEYEPQCNKSOIE-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H31F3N2O5/c1-16(34)37-18-6-7-19(22(14-18)28(29,30)31)17-12-20-21-15-32(26(35)38-27(2,3)4)10-8-23(21)33-9-5-11-36-24(13-17)25(20)33/h6-7,12-14,21,23H,5,8-11,15H2,1-4H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate has a molecular weight of 532.56 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11S,16R)-3-[4-acetyloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is sourced from PubChem (CID 21302723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).