tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

C27H42N4O4 — CID 70153591

IUPACtert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1.O=C(O)N1CC2CNCC(C2)C1
InChIInChI=1S/C19H28N2O2.C8H14N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15;11-8(12)10-4-6-1-7(5-10)3-9-2-6/h4-8,16-17H,9-14H2,1-3H3;6-7,9H,1-5H2,(H,11,12)
InChIKeyMTJZXIIIVHQRRR-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid

tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 70153591) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID70153591
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Nametert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1.O=C(O)N1CC2CNCC(C2)C1
InChIInChI=1S/C19H28N2O2.C8H14N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15;11-8(12)10-4-6-1-7(5-10)3-9-2-6/h4-8,16-17H,9-14H2,1-3H3;6-7,9H,1-5H2,(H,11,12)
InChIKeyMTJZXIIIVHQRRR-UHFFFAOYSA-N
XLogP3.58
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
CID 158728970
CID 158728970
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 123317563
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 11581219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 70153591) is tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1.O=C(O)N1CC2CNCC(C2)C1.
What is the InChIKey of tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is MTJZXIIIVHQRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C8H14N2O2/c1-19(2,3)23-18(22)21-13-16-9-17(14-21)12-20(11-16)10-15-7-5-4-6-8-15;11-8(12)10-4-6-1-7(5-10)3-9-2-6/h4-8,16-17H,9-14H2,1-3H3;6-7,9H,1-5H2,(H,11,12).
What are the key properties of tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid?
tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 486.66 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate;3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 70153591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).