ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate

C16H28N2O5 — CID 58946723

IUPACditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(19)17-7-11-9-21-10-12(8-17)18(11)14(20)23-16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyHHLVSGXDCZHXDP-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.24
Rot. Bonds

About ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate

ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 58946723) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate
PubChem CID58946723
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(19)17-7-11-9-21-10-12(8-17)18(11)14(20)23-16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyHHLVSGXDCZHXDP-UHFFFAOYSA-N
XLogP2.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The IUPAC name of ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 58946723) is ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The canonical SMILES for ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The InChIKey is HHLVSGXDCZHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)22-13(19)17-7-11-9-21-10-12(8-17)18(11)14(20)23-16(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate?
ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 58946723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).