methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid

C18H22BNO4 — CID 87268989

IUPACmethyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid
SMILESCB(O)N1[C@@H]2CC[C@H]1CC(Oc1ccc3cc(C)c(=O)oc3c1)C2
InChIInChI=1S/C18H22BNO4/c1-11-7-12-3-6-15(10-17(12)24-18(11)21)23-16-8-13-4-5-14(9-16)20(13)19(2)22/h3,6-7,10,13-14,16,22H,4-5,8-9H2,1-2H3/t13-,14+,16?
InChIKeyAYXMGIXMRIDFPT-MZBDJJRSSA-N
MW327.19 g/mol
LogP2.59
Rot. Bonds3

About methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid

methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid (PubChem CID 87268989) has the molecular formula C18H22BNO4 and a molecular weight of 327.19 g/mol. Its IUPAC name is methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid
PubChem CID87268989
Molecular FormulaC18H22BNO4
Molecular Weight327.19 g/mol
Exact Mass327.16
IUPAC Namemethyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid
SMILESCB(O)N1[C@@H]2CC[C@H]1CC(Oc1ccc3cc(C)c(=O)oc3c1)C2
InChIInChI=1S/C18H22BNO4/c1-11-7-12-3-6-15(10-17(12)24-18(11)21)23-16-8-13-4-5-14(9-16)20(13)19(2)22/h3,6-7,10,13-14,16,22H,4-5,8-9H2,1-2H3/t13-,14+,16?
InChIKeyAYXMGIXMRIDFPT-MZBDJJRSSA-N
XLogP2.59
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid?
The IUPAC name of methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid (CID 87268989) is methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid.
What is the SMILES notation for methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid?
The canonical SMILES for methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid is CB(O)N1[C@@H]2CC[C@H]1CC(Oc1ccc3cc(C)c(=O)oc3c1)C2.
What is the InChIKey of methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid?
The InChIKey is AYXMGIXMRIDFPT-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H22BNO4/c1-11-7-12-3-6-15(10-17(12)24-18(11)21)23-16-8-13-4-5-14(9-16)20(13)19(2)22/h3,6-7,10,13-14,16,22H,4-5,8-9H2,1-2H3/t13-,14+,16?.
What are the key properties of methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid?
methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid has a molecular weight of 327.19 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1S,5R)-3-(3-methyl-2-oxochromen-7-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]borinic acid is sourced from PubChem (CID 87268989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).