tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate

C22H33NO3 — CID 58123547

IUPACtert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESCOc1cc2c(cc1C)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@]2(C)C1(C)C
InChIInChI=1S/C22H33NO3/c1-14-11-15-12-18-21(5,6)22(7,16(15)13-17(14)25-8)9-10-23(18)19(24)26-20(2,3)4/h11,13,18H,9-10,12H2,1-8H3/t18-,22+/m1/s1
InChIKeySLRHVVZKZCRPGV-GCJKJVERSA-N
MW359.51 g/mol
LogP4.85
Rot. Bonds1

About tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate

tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (PubChem CID 58123547) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
PubChem CID58123547
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Nametert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESCOc1cc2c(cc1C)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@]2(C)C1(C)C
InChIInChI=1S/C22H33NO3/c1-14-11-15-12-18-21(5,6)22(7,16(15)13-17(14)25-8)9-10-23(18)19(24)26-20(2,3)4/h11,13,18H,9-10,12H2,1-8H3/t18-,22+/m1/s1
InChIKeySLRHVVZKZCRPGV-GCJKJVERSA-N
XLogP4.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate with MolForge

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Related Compounds

3H-indol-5-yl-[(1S,9S)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58375306
tert-butyl (1S,9S)-1,13,13-trimethyl-6-(trifluoromethylsulfonyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
CID 58123591
(1S,9R)-5-methoxy-1,4,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 58123845
(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375097
(4-methoxycyclohexyl)-[(1S,9S)-1,13,13-trimethyl-4-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497727
(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
CID 58497726
(4-methoxycyclohexyl)-[(1S,12R)-1,5,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),6,9-tetraen-13-yl]methanone
CID 66985326
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The IUPAC name of tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (CID 58123547) is tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate.
What is the SMILES notation for tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The canonical SMILES for tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is COc1cc2c(cc1C)C[C@H]1N(C(=O)OC(C)(C)C)CC[C@]2(C)C1(C)C.
What is the InChIKey of tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The InChIKey is SLRHVVZKZCRPGV-GCJKJVERSA-N. The full InChI is InChI=1S/C22H33NO3/c1-14-11-15-12-18-21(5,6)22(7,16(15)13-17(14)25-8)9-10-23(18)19(24)26-20(2,3)4/h11,13,18H,9-10,12H2,1-8H3/t18-,22+/m1/s1.
What are the key properties of tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9R)-4-methoxy-1,5,13,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is sourced from PubChem (CID 58123547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).