tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

C21H31N3O4 — CID 69357177

IUPACtert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCOC(c1nc2c(cc1O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21)C1CC1
InChIInChI=1S/C21H31N3O4/c1-12-10-23(20(26)28-21(2,3)4)11-15-8-14-9-16(25)17(22-19(14)24(12)15)18(27-5)13-6-7-13/h9,12-13,15,18,25H,6-8,10-11H2,1-5H3/t12-,15-,18?/m1/s1
InChIKeyLLDBNOXKKPWKNM-PYKVHREBSA-N
MW389.50 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 69357177) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID69357177
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCOC(c1nc2c(cc1O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21)C1CC1
InChIInChI=1S/C21H31N3O4/c1-12-10-23(20(26)28-21(2,3)4)11-15-8-14-9-16(25)17(22-19(14)24(12)15)18(27-5)13-6-7-13/h9,12-13,15,18,25H,6-8,10-11H2,1-5H3/t12-,15-,18?/m1/s1
InChIKeyLLDBNOXKKPWKNM-PYKVHREBSA-N
XLogP3.26
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate with MolForge

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Related Compounds

tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-methoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69360155
tert-butyl (9R,13R)-5-chloro-4-(1-methoxyethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69357005
tert-butyl (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 69359439
tert-butyl (9R,13R)-5-formyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596359
tert-butyl (9R,13R)-5-ethylsulfonyl-4,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 69359679
tert-butyl (9R,13R)-4-bromo-5-ethoxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596356
tert-butyl (9R,13R)-4-ethyl-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 86596360
tert-butyl (9R,13R)-4-(fluoromethyl)-5-formyl-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 87797321
tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 67237397
tert-butyl 4-(tert-butylcarbamoyloxymethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 67550447
tert-butyl (9R,13R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethenyl]-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
CID 67239093
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 69357177) is tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is COC(c1nc2c(cc1O)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21)C1CC1.
What is the InChIKey of tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is LLDBNOXKKPWKNM-PYKVHREBSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-12-10-23(20(26)28-21(2,3)4)11-15-8-14-9-16(25)17(22-19(14)24(12)15)18(27-5)13-6-7-13/h9,12-13,15,18,25H,6-8,10-11H2,1-5H3/t12-,15-,18?/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-4-[cyclopropyl(methoxy)methyl]-5-hydroxy-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 69357177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).