tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C17H25F2N3O3 — CID 155341484

IUPACtert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)C[C@H](CO)CC3
InChIInChI=1S/C17H25F2N3O3/c1-16(2,3)25-15(24)21-6-5-13-12(9-21)14-17(18,19)8-11(10-23)4-7-22(14)20-13/h11,23H,4-10H2,1-3H3/t11-/m1/s1
InChIKeySABCIEUIWWRORZ-LLVKDONJSA-N
MW357.40 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341484) has the molecular formula C17H25F2N3O3 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341484
Molecular FormulaC17H25F2N3O3
Molecular Weight357.40 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)C[C@H](CO)CC3
InChIInChI=1S/C17H25F2N3O3/c1-16(2,3)25-15(24)21-6-5-13-12(9-21)14-17(18,19)8-11(10-23)4-7-22(14)20-13/h11,23H,4-10H2,1-3H3/t11-/m1/s1
InChIKeySABCIEUIWWRORZ-LLVKDONJSA-N
XLogP2.67
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-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 (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341716
14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
CID 155343784
tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155352782
tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 164851835
tert-butyl 14,14-difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341457
tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
CID 155728004
tert-butyl 14,14-difluorospiro[4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,2'-oxirane]-4-carboxylate
CID 155727969
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
CID 155343344
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537

Frequently Asked Questions

What is the IUPAC name of tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341484) is tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)C[C@H](CO)CC3.
What is the InChIKey of tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is SABCIEUIWWRORZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25F2N3O3/c1-16(2,3)25-15(24)21-6-5-13-12(9-21)14-17(18,19)8-11(10-23)4-7-22(14)20-13/h11,23H,4-10H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-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 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).