tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C11H20N2O3 — CID 53415349

IUPACtert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)N2
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-4-8-6-15-7-9(5-13)12-8/h8-9,12H,4-7H2,1-3H3
InChIKeySYYVJJWPPNEPGD-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.59
Rot. Bonds

About tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53415349) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53415349
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nametert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)N2
InChIInChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-4-8-6-15-7-9(5-13)12-8/h8-9,12H,4-7H2,1-3H3
InChIKeySYYVJJWPPNEPGD-UHFFFAOYSA-N
XLogP0.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate hydrochloride
CID 18540411
Carbamic acid, (3-morpholinylmethyl)-, 1,1-dimethylethyl ester
CID 19691327
3-Aminomethyl-4-boc-morpholine
CID 44182325
rac-tert-butyl (4aR,8aS)-octahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxylate
CID 53395326
Tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate
CID 57886914
(S)-Tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate
CID 57960204
(R)-tert-Butyl 3-(methoxymethyl)piperazine-1-carboxylate
CID 66577080
Tert-butyl 3-((methylamino)methyl)morpholine-4-carboxylate
CID 67090612
(2R,5S)-tert-butyl 2-methyl-5-(((R)-3-methylmorpholino)methyl)piperazine-1-carboxylate
CID 70980298
tert-butyl octahydro-2H-pyrido(4,3-b)morpholine-4-carboxylate
CID 84071209
rac-tert-butyl (4aR,8aS)-octahydro-2H-pyrido[4,3-b]morpholine-4-carboxylate
CID 124666919
(S)-tert-Butyl 3-(aminomethyl)morpholine-4-carboxylate
CID 44182324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 53415349) is tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)N2.
What is the InChIKey of tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is SYYVJJWPPNEPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-4-8-6-15-7-9(5-13)12-8/h8-9,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53415349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).