tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate

C20H29N3O2 — CID 146675367

IUPACtert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC23CNCC2(CN(Cc2ccccc2)C3)C1
InChIInChI=1S/C20H29N3O2/c1-18(2,3)25-17(24)23-14-19-10-21-11-20(19,15-23)13-22(12-19)9-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3
InChIKeyOJGVKSZPOHAXBY-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate

tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate (PubChem CID 146675367) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
PubChem CID146675367
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nametert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC23CNCC2(CN(Cc2ccccc2)C3)C1
InChIInChI=1S/C20H29N3O2/c1-18(2,3)25-17(24)23-14-19-10-21-11-20(19,15-23)13-22(12-19)9-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3
InChIKeyOJGVKSZPOHAXBY-UHFFFAOYSA-N
XLogP2.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 5-benzyl-2,5,8-triazaspiro[3.5]nonane-2-carboxylate
CID 122235278
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate (CID 146675367) is tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CC23CNCC2(CN(Cc2ccccc2)C3)C1.
What is the InChIKey of tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate?
The InChIKey is OJGVKSZPOHAXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-18(2,3)25-17(24)23-14-19-10-21-11-20(19,15-23)13-22(12-19)9-16-7-5-4-6-8-16/h4-8,21H,9-15H2,1-3H3.
What are the key properties of tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate?
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate is sourced from PubChem (CID 146675367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).