tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate

C23H34N2O2 — CID 110090506

IUPACtert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2
InChIInChI=1S/C23H34N2O2/c1-22(2,3)27-21(26)25-18(14-16-10-6-5-7-11-16)17-15-23(4)19(24-17)12-8-9-13-20(23)25/h5-7,10-11,17-20,24H,8-9,12-15H2,1-4H3/t17-,18+,19-,20+,23-/m0/s1
InChIKeyIEDDTNADODFDPJ-UFWNDYSESA-N
MW370.54 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate

tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate (PubChem CID 110090506) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
PubChem CID110090506
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Nametert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2
InChIInChI=1S/C23H34N2O2/c1-22(2,3)27-21(26)25-18(14-16-10-6-5-7-11-16)17-15-23(4)19(24-17)12-8-9-13-20(23)25/h5-7,10-11,17-20,24H,8-9,12-15H2,1-4H3/t17-,18+,19-,20+,23-/m0/s1
InChIKeyIEDDTNADODFDPJ-UFWNDYSESA-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,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
CID 110134553
[(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
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,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]-pyridazin-3-ylmethanone
CID 110140170
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171687422
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
CID 110076181
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140407
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyrazin-2-ylmethanone
CID 110140132
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
The IUPAC name of tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate (CID 110090506) is tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2.
What is the InChIKey of tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
The InChIKey is IEDDTNADODFDPJ-UFWNDYSESA-N. The full InChI is InChI=1S/C23H34N2O2/c1-22(2,3)27-21(26)25-18(14-16-10-6-5-7-11-16)17-15-23(4)19(24-17)12-8-9-13-20(23)25/h5-7,10-11,17-20,24H,8-9,12-15H2,1-4H3/t17-,18+,19-,20+,23-/m0/s1.
What are the key properties of tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate?
tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-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,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate is sourced from PubChem (CID 110090506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).