CID 89169659

C5H9BNO3 — CID 89169659

IUPAC—
SMILESC=CC(N[B]OC)C(=O)O
InChIInChI=1S/C5H9BNO3/c1-3-4(5(8)9)7-6-10-2/h3-4,7H,1H2,2H3,(H,8,9)
InChIKeyFSWHQKULHIBKLX-UHFFFAOYSA-N
MW141.94 g/mol
LogP-0.60
Rot. Bonds5

About CID 89169659

CID 89169659 (PubChem CID 89169659) has the molecular formula C5H9BNO3 and a molecular weight of 141.94 g/mol.

Molecular Properties

Compound NameCID 89169659
PubChem CID89169659
Molecular FormulaC5H9BNO3
Molecular Weight141.94 g/mol
Exact Mass142.07
IUPAC Name—
SMILESC=CC(N[B]OC)C(=O)O
InChIInChI=1S/C5H9BNO3/c1-3-4(5(8)9)7-6-10-2/h3-4,7H,1H2,2H3,(H,8,9)
InChIKeyFSWHQKULHIBKLX-UHFFFAOYSA-N
XLogP-0.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.94
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxycarbonylamino)but-3-enoic acid
CID 14135910
2-(1-carboxyprop-2-enylamino)but-3-enoic acid
CID 66821518
2-(prop-2-ynylamino)but-3-enoic acid
CID 130492312
disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
CID 173420404
2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
CID 10352669
2-dimethylsilyloxybut-3-enoic acid
CID 154503228
2-propan-2-yloxybut-3-enoic acid
CID 14067221
(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
CID 138546161
2-(3-iodo-2-methylanilino)but-3-enoic acid
CID 127018831
2-(1-methoxyethyl)but-3-enoic acid
CID 20505768
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
CID 87617356

Frequently Asked Questions

What is the IUPAC name of CID 89169659?
The IUPAC name of CID 89169659 (CID 89169659) is not available.
What is the SMILES notation for CID 89169659?
The canonical SMILES for CID 89169659 is C=CC(N[B]OC)C(=O)O.
What is the InChIKey of CID 89169659?
The InChIKey is FSWHQKULHIBKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BNO3/c1-3-4(5(8)9)7-6-10-2/h3-4,7H,1H2,2H3,(H,8,9).
What are the key properties of CID 89169659?
CID 89169659 has a molecular weight of 141.94 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89169659 is sourced from PubChem (CID 89169659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).