(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one

C11H16BN5O3 — CID 161186645

IUPAC(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILES[H]/N=B/ON1C(=O)N2C[C@H]1CC[C@H]2c1nnc(CCC)o1
InChIInChI=1S/C11H16BN5O3/c1-2-3-9-14-15-10(19-9)8-5-4-7-6-16(8)11(18)17(7)20-12-13/h7-8,13H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyRJJZMQQYVQFPLR-SFYZADRCSA-N
MW277.09 g/mol
LogP1.28
Rot. Bonds5

About (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one

(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 161186645) has the molecular formula C11H16BN5O3 and a molecular weight of 277.09 g/mol. Its IUPAC name is (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID161186645
Molecular FormulaC11H16BN5O3
Molecular Weight277.09 g/mol
Exact Mass277.13
IUPAC Name(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILES[H]/N=B/ON1C(=O)N2C[C@H]1CC[C@H]2c1nnc(CCC)o1
InChIInChI=1S/C11H16BN5O3/c1-2-3-9-14-15-10(19-9)8-5-4-7-6-16(8)11(18)17(7)20-12-13/h7-8,13H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyRJJZMQQYVQFPLR-SFYZADRCSA-N
XLogP1.28
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 161186645) is (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one is [H]/N=B/ON1C(=O)N2C[C@H]1CC[C@H]2c1nnc(CCC)o1.
What is the InChIKey of (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is RJJZMQQYVQFPLR-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16BN5O3/c1-2-3-9-14-15-10(19-9)8-5-4-7-6-16(8)11(18)17(7)20-12-13/h7-8,13H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one?
(2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 277.09 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-iminoboranyloxy-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 161186645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).