methyl(pyrrolidin-3-yl)borinic acid

C5H12BNO — CID 90334169

IUPACmethyl(pyrrolidin-3-yl)borinic acid
SMILESCB(O)C1CCNC1
InChIInChI=1S/C5H12BNO/c1-6(8)5-2-3-7-4-5/h5,7-8H,2-4H2,1H3
InChIKeyMUGCNMGWXLFQJT-UHFFFAOYSA-N
MW112.97 g/mol
LogP-0.04
Rot. Bonds1

About methyl(pyrrolidin-3-yl)borinic acid

methyl(pyrrolidin-3-yl)borinic acid (PubChem CID 90334169) has the molecular formula C5H12BNO and a molecular weight of 112.97 g/mol. Its IUPAC name is methyl(pyrrolidin-3-yl)borinic acid.

Molecular Properties

Compound Namemethyl(pyrrolidin-3-yl)borinic acid
PubChem CID90334169
Molecular FormulaC5H12BNO
Molecular Weight112.97 g/mol
Exact Mass113.10
IUPAC Namemethyl(pyrrolidin-3-yl)borinic acid
SMILESCB(O)C1CCNC1
InChIInChI=1S/C5H12BNO/c1-6(8)5-2-3-7-4-5/h5,7-8H,2-4H2,1H3
InChIKeyMUGCNMGWXLFQJT-UHFFFAOYSA-N
XLogP-0.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.97
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl(pyrrolidin-3-yl)borinic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(3S)-pyrrolidin-3-yl]boronic acid
CID 99774592
methyl-N-pyrrolidin-3-ylboronamidic acid
CID 22966452
ethane;methanol;3-methylpyrrolidine
CID 143573656
3-methylpyrrolidine;phosphinous acid
CID 142914115
piperidin-3-yloxyboronic acid
CID 142674048
pyrrolidin-3-ol;yttrium
CID 171793712
1,3-diazinan-5-ylboronic acid
CID 42608850
pyrrolidin-3-ol;uranium
CID 143428396
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
(3S,4R)-3-methylpiperidin-4-ol;hydrochloride
CID 69092530
2-[(3S)-pyrrolidin-3-yl]propan-2-ol;sulfane
CID 160675736
3-[(E)-but-2-en-2-yl]pyrrolidine
CID 122236928

Frequently Asked Questions

What is the IUPAC name of methyl(pyrrolidin-3-yl)borinic acid?
The IUPAC name of methyl(pyrrolidin-3-yl)borinic acid (CID 90334169) is methyl(pyrrolidin-3-yl)borinic acid.
What is the SMILES notation for methyl(pyrrolidin-3-yl)borinic acid?
The canonical SMILES for methyl(pyrrolidin-3-yl)borinic acid is CB(O)C1CCNC1.
What is the InChIKey of methyl(pyrrolidin-3-yl)borinic acid?
The InChIKey is MUGCNMGWXLFQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO/c1-6(8)5-2-3-7-4-5/h5,7-8H,2-4H2,1H3.
What are the key properties of methyl(pyrrolidin-3-yl)borinic acid?
methyl(pyrrolidin-3-yl)borinic acid has a molecular weight of 112.97 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(pyrrolidin-3-yl)borinic acid is sourced from PubChem (CID 90334169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).