ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

C17H29N3O5 — CID 168885528

IUPACditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCC(=O)N1CC2CC(C1)N(C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O5/c1-11(21)18-9-12-8-13(10-18)20(15(23)25-17(5,6)7)19(12)14(22)24-16(2,3)4/h12-13H,8-10H2,1-7H3
InChIKeyDRXMPKGMIOGWRO-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.38
Rot. Bonds

About ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate

ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 168885528) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID168885528
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Nameditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCC(=O)N1CC2CC(C1)N(C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O5/c1-11(21)18-9-12-8-13(10-18)20(15(23)25-17(5,6)7)19(12)14(22)24-16(2,3)4/h12-13H,8-10H2,1-7H3
InChIKeyDRXMPKGMIOGWRO-UHFFFAOYSA-N
XLogP2.38
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
tert-butyl 3-propanoyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 69445076
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 168885528) is ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is CC(=O)N1CC2CC(C1)N(C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is DRXMPKGMIOGWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-11(21)18-9-12-8-13(10-18)20(15(23)25-17(5,6)7)19(12)14(22)24-16(2,3)4/h12-13H,8-10H2,1-7H3.
What are the key properties of ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate?
ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-acetyl-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 168885528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).