CID 140682413

C5H9BNO3 — CID 140682413

IUPAC—
SMILESCOC(=O)CCN[B]C=O
InChIInChI=1S/C5H9BNO3/c1-10-5(9)2-3-7-6-4-8/h4,7H,2-3H2,1H3
InChIKeySPDLNJVZTHIYNP-UHFFFAOYSA-N
MW141.94 g/mol
LogP-1.05
Rot. Bonds5

About CID 140682413

CID 140682413 (PubChem CID 140682413) has the molecular formula C5H9BNO3 and a molecular weight of 141.94 g/mol.

Molecular Properties

Compound NameCID 140682413
PubChem CID140682413
Molecular FormulaC5H9BNO3
Molecular Weight141.94 g/mol
Exact Mass142.07
IUPAC Name—
SMILESCOC(=O)CCN[B]C=O
InChIInChI=1S/C5H9BNO3/c1-10-5(9)2-3-7-6-4-8/h4,7H,2-3H2,1H3
InChIKeySPDLNJVZTHIYNP-UHFFFAOYSA-N
XLogP-1.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.94
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
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methyl 3-formamidopropanoate;methyl propanoate
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1-methoxy-1-oxo-3-(sulfinatoamino)propane
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methyl 3-[[(E)-4-chlorobut-2-enyl]amino]propanoate
CID 81429930
methyl 3-[(2-formamidoacetyl)amino]propanoate
CID 127519438
CID 88705045
CID 88705045
dimethyl (E)-oct-4-enedioate
CID 15585051
CID 171374935
CID 171374935
methyl 3-[3-[3-(methylamino)propylamino]propylamino]propanoate
CID 58052069
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
tert-butyl formate;methyl 3-(methylamino)propanoate
CID 178136368

Frequently Asked Questions

What is the IUPAC name of CID 140682413?
The IUPAC name of CID 140682413 (CID 140682413) is not available.
What is the SMILES notation for CID 140682413?
The canonical SMILES for CID 140682413 is COC(=O)CCN[B]C=O.
What is the InChIKey of CID 140682413?
The InChIKey is SPDLNJVZTHIYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BNO3/c1-10-5(9)2-3-7-6-4-8/h4,7H,2-3H2,1H3.
What are the key properties of CID 140682413?
CID 140682413 has a molecular weight of 141.94 g/mol, XLogP of -1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140682413 is sourced from PubChem (CID 140682413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).