tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate

C28H35F3N6O4 — CID 165114962

IUPACtert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C(F)(F)F)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C28H35F3N6O4/c1-27(2,3)41-26(38)36-7-5-18(15-36)37-13-17(14-37)20-12-21-23(24(33-20)28(29,30)31)40-16-19-22(4-6-32-25(19)34-21)35-8-10-39-11-9-35/h4,6,12,17-18H,5,7-11,13-16H2,1-3H3,(H,32,34)/t18-/m1/s1
InChIKeyDBPURKUSUIPKAK-GOSISDBHSA-N
MW576.62 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 165114962) has the molecular formula C28H35F3N6O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID165114962
Molecular FormulaC28H35F3N6O4
Molecular Weight576.62 g/mol
Exact Mass576.27
IUPAC Nametert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C(F)(F)F)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1
InChIInChI=1S/C28H35F3N6O4/c1-27(2,3)41-26(38)36-7-5-18(15-36)37-13-17(14-37)20-12-21-23(24(33-20)28(29,30)31)40-16-19-22(4-6-32-25(19)34-21)35-8-10-39-11-9-35/h4,6,12,17-18H,5,7-11,13-16H2,1-3H3,(H,32,34)/t18-/m1/s1
InChIKeyDBPURKUSUIPKAK-GOSISDBHSA-N
XLogP4.38
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-(12-methyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)pyrrolidin-1-yl]azetidine-1-carboxylate
CID 165114877
tert-butyl 3-[4-morpholin-4-yl-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-9-yl]azetidine-1-carboxylate
CID 165115398
1-[3-[3-(12-cyclopropyl-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl)azetidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 165115045
1-[4-[3-[7-(1,4-azaphosphinan-1-yl)-12-methyl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165114900
4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
CID 165114837
tert-butyl 12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114181
12-methyl-7-morpholin-4-yl-14-[1-[(3R)-pyrrolidin-3-yl]piperidin-4-yl]-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 165115467
tert-butyl 12-cyano-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114343
tert-butyl 3-(7-fluoro-4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)azetidine-1-carboxylate
CID 164545695
tert-butyl (3R)-3-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl]piperidin-1-yl]pyrrolidine-1-carboxylate
CID 171408490
tert-butyl 3-[3-(4-morpholin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-9-yl)piperidin-1-yl]azetidine-1-carboxylate;propane
CID 164545338
1-[3-(4-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzoxazepin-8-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 165115465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate (CID 165114962) is tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N2CC(c3cc4c(c(C(F)(F)F)n3)OCc3c(N5CCOCC5)ccnc3N4)C2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is DBPURKUSUIPKAK-GOSISDBHSA-N. The full InChI is InChI=1S/C28H35F3N6O4/c1-27(2,3)41-26(38)36-7-5-18(15-36)37-13-17(14-37)20-12-21-23(24(33-20)28(29,30)31)40-16-19-22(4-6-32-25(19)34-21)35-8-10-39-11-9-35/h4,6,12,17-18H,5,7-11,13-16H2,1-3H3,(H,32,34)/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 576.62 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[7-morpholin-4-yl-12-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-14-yl]azetidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165114962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).