[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid

C8H12BNO3 — CID 89383473

IUPAC[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid
SMILESC[C@@H]1CC=C(C(N)=O)C=C1B(O)O
InChIInChI=1S/C8H12BNO3/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-5,12-13H,2H2,1H3,(H2,10,11)/t5-/m1/s1
InChIKeyRYWINVHFJUDNIB-RXMQYKEDSA-N
MW181.00 g/mol
LogP-0.62
Rot. Bonds2

About [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid

[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid (PubChem CID 89383473) has the molecular formula C8H12BNO3 and a molecular weight of 181.00 g/mol. Its IUPAC name is [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid
PubChem CID89383473
Molecular FormulaC8H12BNO3
Molecular Weight181.00 g/mol
Exact Mass181.09
IUPAC Name[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid
SMILESC[C@@H]1CC=C(C(N)=O)C=C1B(O)O
InChIInChI=1S/C8H12BNO3/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-5,12-13H,2H2,1H3,(H2,10,11)/t5-/m1/s1
InChIKeyRYWINVHFJUDNIB-RXMQYKEDSA-N
XLogP-0.62
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid?
The IUPAC name of [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid (CID 89383473) is [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid.
What is the SMILES notation for [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid?
The canonical SMILES for [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid is C[C@@H]1CC=C(C(N)=O)C=C1B(O)O.
What is the InChIKey of [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid?
The InChIKey is RYWINVHFJUDNIB-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12BNO3/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h3-5,12-13H,2H2,1H3,(H2,10,11)/t5-/m1/s1.
What are the key properties of [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid?
[(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid has a molecular weight of 181.00 g/mol, XLogP of -0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-3-carbamoyl-6-methylcyclohexa-1,3-dien-1-yl]boronic acid is sourced from PubChem (CID 89383473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).