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

C18H27F2N3O3 — CID 155359741

IUPACtert-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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)C[C@H](CO)CC3
InChIInChI=1S/C18H27F2N3O3/c1-11-7-14-13(9-22(11)16(25)26-17(2,3)4)15-18(19,20)8-12(10-24)5-6-23(15)21-14/h11-12,24H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyXCLAKEBVGTVKEZ-VXGBXAGGSA-N
MW371.43 g/mol
LogP3.06
Rot. Bonds1

About 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

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 (PubChem CID 155359741) has the molecular formula C18H27F2N3O3 and a molecular weight of 371.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155359741
Molecular FormulaC18H27F2N3O3
Molecular Weight371.43 g/mol
Exact Mass371.20
IUPAC Nametert-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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)C[C@H](CO)CC3
InChIInChI=1S/C18H27F2N3O3/c1-11-7-14-13(9-22(11)16(25)26-17(2,3)4)15-18(19,20)8-12(10-24)5-6-23(15)21-14/h11-12,24H,5-10H2,1-4H3/t11-,12-/m1/s1
InChIKeyXCLAKEBVGTVKEZ-VXGBXAGGSA-N
XLogP3.06
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
tert-butyl (5R)-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 155341541
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 145434960
tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341591
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330
tert-butyl 5-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341238
tert-butyl (5R,11R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 166018731
(5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175206477
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 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)C[C@H](CO)CC3.
What is the InChIKey of 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?
The InChIKey is XCLAKEBVGTVKEZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H27F2N3O3/c1-11-7-14-13(9-22(11)16(25)26-17(2,3)4)15-18(19,20)8-12(10-24)5-6-23(15)21-14/h11-12,24H,5-10H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 371.43 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155359741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).