tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate

C23H34N2O2 — CID 110134553

IUPACtert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC[C@H]3N[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C23H34N2O2/c1-22(2,3)27-21(26)25-18-15-23(4)19(12-8-9-13-20(23)25)24-17(18)14-16-10-6-5-7-11-16/h5-7,10-11,17-20,24H,8-9,12-15H2,1-4H3/t17-,18+,19-,20?,23-/m1/s1
InChIKeyUJUZQOXUERKFEN-ZMJPCPHBSA-N
MW370.54 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate

tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate (PubChem CID 110134553) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
PubChem CID110134553
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Nametert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC[C@H]3N[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C23H34N2O2/c1-22(2,3)27-21(26)25-18-15-23(4)19(12-8-9-13-20(23)25)24-17(18)14-16-10-6-5-7-11-16/h5-7,10-11,17-20,24H,8-9,12-15H2,1-4H3/t17-,18+,19-,20?,23-/m1/s1
InChIKeyUJUZQOXUERKFEN-ZMJPCPHBSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110090506
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone
CID 129454021
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 110141020
[(1S,2S,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 110140396
1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
CID 110141424
[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
CID 110141755
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridazin-3-ylmethanone
CID 110140170
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110138700
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
CID 110140119
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate?
The IUPAC name of tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate (CID 110134553) is tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate is CC(C)(C)OC(=O)N1C2CCCC[C@H]3N[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate?
The InChIKey is UJUZQOXUERKFEN-ZMJPCPHBSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-22(2,3)27-21(26)25-18-15-23(4)19(12-8-9-13-20(23)25)24-17(18)14-16-10-6-5-7-11-16/h5-7,10-11,17-20,24H,8-9,12-15H2,1-4H3/t17-,18+,19-,20?,23-/m1/s1.
What are the key properties of tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate?
tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate has a molecular weight of 370.54 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate is sourced from PubChem (CID 110134553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).