CID 20647176

C5H12BN2O3 — CID 20647176

IUPAC—
SMILESC[B]ONCC(N)C(=O)OC
InChIInChI=1S/C5H12BN2O3/c1-6-11-8-3-4(7)5(9)10-2/h4,8H,3,7H2,1-2H3
InChIKeyNDPJKUSDOCGXML-UHFFFAOYSA-N
MW158.97 g/mol
LogP-1.32
Rot. Bonds5

About CID 20647176

CID 20647176 (PubChem CID 20647176) has the molecular formula C5H12BN2O3 and a molecular weight of 158.97 g/mol.

Molecular Properties

Compound NameCID 20647176
PubChem CID20647176
Molecular FormulaC5H12BN2O3
Molecular Weight158.97 g/mol
Exact Mass159.09
IUPAC Name—
SMILESC[B]ONCC(N)C(=O)OC
InChIInChI=1S/C5H12BN2O3/c1-6-11-8-3-4(7)5(9)10-2/h4,8H,3,7H2,1-2H3
InChIKeyNDPJKUSDOCGXML-UHFFFAOYSA-N
XLogP-1.32
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.97
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 20647176 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

methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl 2-amino-3-(sulfamoylamino)propanoate
CID 117275888
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]ditellanyl]propanoate
CID 10813791
methyl 2-amino-3-selanylpropanoate
CID 174947260
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl 2-aminopentanoate
CID 533890
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753

Frequently Asked Questions

What is the IUPAC name of CID 20647176?
The IUPAC name of CID 20647176 (CID 20647176) is not available.
What is the SMILES notation for CID 20647176?
The canonical SMILES for CID 20647176 is C[B]ONCC(N)C(=O)OC.
What is the InChIKey of CID 20647176?
The InChIKey is NDPJKUSDOCGXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BN2O3/c1-6-11-8-3-4(7)5(9)10-2/h4,8H,3,7H2,1-2H3.
What are the key properties of CID 20647176?
CID 20647176 has a molecular weight of 158.97 g/mol, XLogP of -1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20647176 is sourced from PubChem (CID 20647176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).