(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C8H14BNO3 — CID 59074761

IUPAC(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCB(O)N1C2CCC(C2)[C@H]1C(=O)O
InChIInChI=1S/C8H14BNO3/c1-9(13)10-6-3-2-5(4-6)7(10)8(11)12/h5-7,13H,2-4H2,1H3,(H,11,12)/t5?,6?,7-/m0/s1
InChIKeyVRYKSQJGDBNRHP-AHXFUIDQSA-N
MW183.02 g/mol
LogP0.03
Rot. Bonds2

About (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 59074761) has the molecular formula C8H14BNO3 and a molecular weight of 183.02 g/mol. Its IUPAC name is (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID59074761
Molecular FormulaC8H14BNO3
Molecular Weight183.02 g/mol
Exact Mass183.11
IUPAC Name(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCB(O)N1C2CCC(C2)[C@H]1C(=O)O
InChIInChI=1S/C8H14BNO3/c1-9(13)10-6-3-2-5(4-6)7(10)8(11)12/h5-7,13H,2-4H2,1H3,(H,11,12)/t5?,6?,7-/m0/s1
InChIKeyVRYKSQJGDBNRHP-AHXFUIDQSA-N
XLogP0.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 59074761) is (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CB(O)N1C2CCC(C2)[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is VRYKSQJGDBNRHP-AHXFUIDQSA-N. The full InChI is InChI=1S/C8H14BNO3/c1-9(13)10-6-3-2-5(4-6)7(10)8(11)12/h5-7,13H,2-4H2,1H3,(H,11,12)/t5?,6?,7-/m0/s1.
What are the key properties of (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 183.02 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 59074761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).