tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate

C17H22F2N2O4S — CID 177207258

IUPACtert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2c3ccc(OC(F)F)nc3O[C@H]2CS1
InChIInChI=1S/C17H22F2N2O4S/c1-9-7-21(16(22)25-17(2,3)4)13-10-5-6-12(24-15(18)19)20-14(10)23-11(13)8-26-9/h5-6,9,11,13,15H,7-8H2,1-4H3/t9-,11+,13+/m1/s1
InChIKeyNAWVDBNHGGMRIZ-CDMKHQONSA-N
MW388.44 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate

tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate (PubChem CID 177207258) has the molecular formula C17H22F2N2O4S and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate
PubChem CID177207258
Molecular FormulaC17H22F2N2O4S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Nametert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2c3ccc(OC(F)F)nc3O[C@H]2CS1
InChIInChI=1S/C17H22F2N2O4S/c1-9-7-21(16(22)25-17(2,3)4)13-10-5-6-12(24-15(18)19)20-14(10)23-11(13)8-26-9/h5-6,9,11,13,15H,7-8H2,1-4H3/t9-,11+,13+/m1/s1
InChIKeyNAWVDBNHGGMRIZ-CDMKHQONSA-N
XLogP3.86
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate
CID 177205269
tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate
CID 177204655
[(5S,12S)-7-amino-5-ethyl-5-methyl-4,11-dioxa-8-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-12-yl]-[(2R,7R)-11-(difluoromethoxy)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-3-yl]methanone
CID 177205331
tert-butyl 3-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550361
tert-butyl (3R,4aR,9aS)-7-(difluoromethoxy)-3-methyl-3,4a,9,9a-tetrahydro-2H-indeno[2,1-b][1,4]oxazine-4-carboxylate
CID 177205356
tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate
CID 177204927
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4,7-dimethyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 59665455
tert-butyl 2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5R)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5S)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;methyl thiohypofluorite
CID 162110920
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
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(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
tert-butyl (1S,9S,11S,13S,17R)-5-methoxy-11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3,5-triene-14-carboxylate
CID 139115624

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate?
The IUPAC name of tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate (CID 177207258) is tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate.
What is the SMILES notation for tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate?
The canonical SMILES for tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2c3ccc(OC(F)F)nc3O[C@H]2CS1.
What is the InChIKey of tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate?
The InChIKey is NAWVDBNHGGMRIZ-CDMKHQONSA-N. The full InChI is InChI=1S/C17H22F2N2O4S/c1-9-7-21(16(22)25-17(2,3)4)13-10-5-6-12(24-15(18)19)20-14(10)23-11(13)8-26-9/h5-6,9,11,13,15H,7-8H2,1-4H3/t9-,11+,13+/m1/s1.
What are the key properties of tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate?
tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate is sourced from PubChem (CID 177207258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).