tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C19H26N2O4 — CID 141032562

IUPACtert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(OC(=O)c3ccccc3)(C2)C1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-11-14-9-19(13-21,12-20-10-14)24-16(22)15-7-5-4-6-8-15/h4-8,14,20H,9-13H2,1-3H3
InChIKeyNEGYHNKDDFYDQI-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 141032562) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID141032562
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CNCC(OC(=O)c3ccccc3)(C2)C1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-11-14-9-19(13-21,12-20-10-14)24-16(22)15-7-5-4-6-8-15/h4-8,14,20H,9-13H2,1-3H3
InChIKeyNEGYHNKDDFYDQI-UHFFFAOYSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 178145170
1-adamantyl benzoate
CID 2753105
tert-butyl 9,9-dimethyl-6-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 155220662
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4-benzoyloxy-3-methylpiperidine-1-carboxylate
CID 129278133
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
tert-butyl (3aR)-3a-(trifluoromethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 134715872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 141032562) is tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CNCC(OC(=O)c3ccccc3)(C2)C1.
What is the InChIKey of tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is NEGYHNKDDFYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,3)25-17(23)21-11-14-9-19(13-21,12-20-10-14)24-16(22)15-7-5-4-6-8-15/h4-8,14,20H,9-13H2,1-3H3.
What are the key properties of tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzoyloxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 141032562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).