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

C17H25F2N3O3 — CID 155341511

IUPACtert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-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@H](O)C3
InChIInChI=1S/C17H25F2N3O3/c1-10-7-13-12(9-21(10)15(24)25-16(2,3)4)14-17(18,19)6-5-11(23)8-22(14)20-13/h10-11,23H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyLDBGDWKOLCPSMJ-MNOVXSKESA-N
MW357.40 g/mol
LogP2.81
Rot. Bonds

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

tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341511) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341511
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-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@H](O)C3
InChIInChI=1S/C17H25F2N3O3/c1-10-7-13-12(9-21(10)15(24)25-16(2,3)4)14-17(18,19)6-5-11(23)8-22(14)20-13/h10-11,23H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyLDBGDWKOLCPSMJ-MNOVXSKESA-N
XLogP2.81
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341511) is tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-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,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-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@H](O)C3.
What is the InChIKey of tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is LDBGDWKOLCPSMJ-MNOVXSKESA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-10-7-13-12(9-21(10)15(24)25-16(2,3)4)14-17(18,19)6-5-11(23)8-22(14)20-13/h10-11,23H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,11S)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).