tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate

C13H22N2O2 — CID 170910099

IUPACtert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2N1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-10-6-7-11(15)9-5-4-8(10)14-9/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+
InChIKeyKFEYUOYYUADMHS-DTIDVZRVSA-N
MW238.33 g/mol
LogP1.89
Rot. Bonds

About tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate

tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate (PubChem CID 170910099) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
PubChem CID170910099
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2N1
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-10-6-7-11(15)9-5-4-8(10)14-9/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+
InChIKeyKFEYUOYYUADMHS-DTIDVZRVSA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate (CID 170910099) is tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@@H]1CC[C@H]2N1.
What is the InChIKey of tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
The InChIKey is KFEYUOYYUADMHS-DTIDVZRVSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-10-6-7-11(15)9-5-4-8(10)14-9/h8-11,14H,4-7H2,1-3H3/t8-,9+,10-,11+.
What are the key properties of tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate?
tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5S,6S)-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate is sourced from PubChem (CID 170910099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).