tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C21H26N2O4 — CID 90328189

IUPACtert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(26)23-14-10-8-13(9-11-14)17(23)12-22-18(24)15-6-4-5-7-16(15)19(22)25/h4-7,13-14,17H,8-12H2,1-3H3/t13?,14?,17-/m1/s1
InChIKeyMJBVTEOQOUQELJ-MQBCKMQZSA-N
MW370.45 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 90328189) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID90328189
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(26)23-14-10-8-13(9-11-14)17(23)12-22-18(24)15-6-4-5-7-16(15)19(22)25/h4-7,13-14,17H,8-12H2,1-3H3/t13?,14?,17-/m1/s1
InChIKeyMJBVTEOQOUQELJ-MQBCKMQZSA-N
XLogP3.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 90328189) is tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is MJBVTEOQOUQELJ-MQBCKMQZSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(26)23-14-10-8-13(9-11-14)17(23)12-22-18(24)15-6-4-5-7-16(15)19(22)25/h4-7,13-14,17H,8-12H2,1-3H3/t13?,14?,17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 90328189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).