tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H21N3O3 — CID 171936489

IUPACtert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(N)(C#N)C2
InChIInChI=1S/C13H21N3O3/c1-12(2,3)19-11(17)16-9-4-13(15,8-14)5-10(16)7-18-6-9/h9-10H,4-7,15H2,1-3H3
InChIKeyOIBIDBOLAIDOEQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.01
Rot. Bonds

About tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171936489) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171936489
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(N)(C#N)C2
InChIInChI=1S/C13H21N3O3/c1-12(2,3)19-11(17)16-9-4-13(15,8-14)5-10(16)7-18-6-9/h9-10H,4-7,15H2,1-3H3
InChIKeyOIBIDBOLAIDOEQ-UHFFFAOYSA-N
XLogP1.01
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 7-hydroxy-7-(2-methoxyethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952439
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 6-hydroxy-6-methyl-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90206312
tert-butyl 7-cycloheptyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964963
tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928
tert-butyl 7-hydroxy-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952485
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
tert-butyl 7-(3-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957960
tert-butyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952870
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171936489) is tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(N)(C#N)C2.
What is the InChIKey of tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OIBIDBOLAIDOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-12(2,3)19-11(17)16-9-4-13(15,8-14)5-10(16)7-18-6-9/h9-10H,4-7,15H2,1-3H3.
What are the key properties of tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-7-cyano-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171936489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).