tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C18H27F2N3O4 — CID 155341292

IUPACtert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CC[C@](O)(CO)C3
InChIInChI=1S/C18H27F2N3O4/c1-11-7-13-12(8-22(11)15(25)27-16(2,3)4)14-18(19,20)6-5-17(26,10-24)9-23(14)21-13/h11,24,26H,5-10H2,1-4H3/t11-,17-/m1/s1
InChIKeyQOUZLQQTYUKYIC-PIGZYNQJSA-N
MW387.43 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341292) has the molecular formula C18H27F2N3O4 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341292
Molecular FormulaC18H27F2N3O4
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CC[C@](O)(CO)C3
InChIInChI=1S/C18H27F2N3O4/c1-11-7-13-12(8-22(11)15(25)27-16(2,3)4)14-18(19,20)6-5-17(26,10-24)9-23(14)21-13/h11,24,26H,5-10H2,1-4H3/t11-,17-/m1/s1
InChIKeyQOUZLQQTYUKYIC-PIGZYNQJSA-N
XLogP2.17
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

Tert-butyl 11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341272
14,14-Difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341281
tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341289
Tert-butyl 14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341290
Tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341291
tert-butyl (11S)-14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341293
tert-butyl (5R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341294
Tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341299
tert-butyl (5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341301
Tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341325
Tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341327
tert-butyl (5R)-14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341292) is tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CC[C@](O)(CO)C3.
What is the InChIKey of tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is QOUZLQQTYUKYIC-PIGZYNQJSA-N. The full InChI is InChI=1S/C18H27F2N3O4/c1-11-7-13-12(8-22(11)15(25)27-16(2,3)4)14-18(19,20)6-5-17(26,10-24)9-23(14)21-13/h11,24,26H,5-10H2,1-4H3/t11-,17-/m1/s1.
What are the key properties of tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).