tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C16H24N4O3 — CID 72697625

IUPACtert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)n1ccnc1)C2
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-9-12-6-13(10-20)8-19(7-12)14(21)18-5-4-17-11-18/h4-5,11-13H,6-10H2,1-3H3/t12-,13+
InChIKeyTXHFLWQHXQOBGI-BETUJISGSA-N
MW320.39 g/mol
LogP2.04
Rot. Bonds

About tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 72697625) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID72697625
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)n1ccnc1)C2
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-9-12-6-13(10-20)8-19(7-12)14(21)18-5-4-17-11-18/h4-5,11-13H,6-10H2,1-3H3/t12-,13+
InChIKeyTXHFLWQHXQOBGI-BETUJISGSA-N
XLogP2.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 72697625) is tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)n1ccnc1)C2.
What is the InChIKey of tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is TXHFLWQHXQOBGI-BETUJISGSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)20-9-12-6-13(10-20)8-19(7-12)14(21)18-5-4-17-11-18/h4-5,11-13H,6-10H2,1-3H3/t12-,13+.
What are the key properties of tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 72697625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).