tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C17H22N2O4 — CID 172746755

IUPACtert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1CN1Oc2ccccc2O1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)21-16(20)19-12-8-11(9-12)13(19)10-18-22-14-6-4-5-7-15(14)23-18/h4-7,11-13H,8-10H2,1-3H3
InChIKeyJVDMUJANNYJIJP-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 172746755) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID172746755
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(C2)C1CN1Oc2ccccc2O1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)21-16(20)19-12-8-11(9-12)13(19)10-18-22-14-6-4-5-7-15(14)23-18/h4-7,11-13H,8-10H2,1-3H3
InChIKeyJVDMUJANNYJIJP-UHFFFAOYSA-N
XLogP2.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
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CID 90328144
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328130
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl 3-[(3-chloro-6-methoxy-2-pyridinyl)oxymethyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 156848232
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 172746755) is tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC(C2)C1CN1Oc2ccccc2O1.
What is the InChIKey of tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is JVDMUJANNYJIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)21-16(20)19-12-8-11(9-12)13(19)10-18-22-14-6-4-5-7-15(14)23-18/h4-7,11-13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 172746755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).