tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate

C22H29F3N4O6 — CID 171587640

IUPACtert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc2c(cc1C(F)(F)F)C(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C22H29F3N4O6/c1-20(2,3)34-18(31)27-15-14(22(23,24)25)9-13-16(26-15)29-8-7-28(19(32)35-21(4,5)6)10-12(29)11-33-17(13)30/h9,12H,7-8,10-11H2,1-6H3,(H,26,27,31)/t12-/m1/s1
InChIKeyFTEWIVVIMLZGAA-GFCCVEGCSA-N
MW502.49 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate

tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate (PubChem CID 171587640) has the molecular formula C22H29F3N4O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
PubChem CID171587640
Molecular FormulaC22H29F3N4O6
Molecular Weight502.49 g/mol
Exact Mass502.20
IUPAC Nametert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc2c(cc1C(F)(F)F)C(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C22H29F3N4O6/c1-20(2,3)34-18(31)27-15-14(22(23,24)25)9-13-16(26-15)29-8-7-28(19(32)35-21(4,5)6)10-12(29)11-33-17(13)30/h9,12H,7-8,10-11H2,1-6H3,(H,26,27,31)/t12-/m1/s1
InChIKeyFTEWIVVIMLZGAA-GFCCVEGCSA-N
XLogP4.04
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 171094764
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
tert-butyl 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
tert-butyl 11-oxo-9-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 69032865
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
tert-butyl (7R)-11-chloro-15-(4-cyclopropyl-6-methylpyrimidin-5-yl)-12-(2,3-difluorophenyl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
CID 164839885

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate (CID 171587640) is tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate is CC(C)(C)OC(=O)Nc1nc2c(cc1C(F)(F)F)C(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
The InChIKey is FTEWIVVIMLZGAA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H29F3N4O6/c1-20(2,3)34-18(31)27-15-14(22(23,24)25)9-13-16(26-15)29-8-7-28(19(32)35-21(4,5)6)10-12(29)11-33-17(13)30/h9,12H,7-8,10-11H2,1-6H3,(H,26,27,31)/t12-/m1/s1.
What are the key properties of tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate?
tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate is sourced from PubChem (CID 171587640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).