[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid

C7H14BNO3 — CID 150077242

IUPAC[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
SMILESC=CC(=O)NC(C)(C)CB(O)O
InChIInChI=1S/C7H14BNO3/c1-4-6(10)9-7(2,3)5-8(11)12/h4,11-12H,1,5H2,2-3H3,(H,9,10)
InChIKeyDQNDXUPGBXDKSQ-UHFFFAOYSA-N
MW171.00 g/mol
LogP-0.46
Rot. Bonds4

About [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid

[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid (PubChem CID 150077242) has the molecular formula C7H14BNO3 and a molecular weight of 171.00 g/mol. Its IUPAC name is [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid.

Molecular Properties

Compound Name[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
PubChem CID150077242
Molecular FormulaC7H14BNO3
Molecular Weight171.00 g/mol
Exact Mass171.11
IUPAC Name[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
SMILESC=CC(=O)NC(C)(C)CB(O)O
InChIInChI=1S/C7H14BNO3/c1-4-6(10)9-7(2,3)5-8(11)12/h4,11-12H,1,5H2,2-3H3,(H,9,10)
InChIKeyDQNDXUPGBXDKSQ-UHFFFAOYSA-N
XLogP-0.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.00
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid?
The IUPAC name of [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid (CID 150077242) is [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid.
What is the SMILES notation for [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid?
The canonical SMILES for [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid is C=CC(=O)NC(C)(C)CB(O)O.
What is the InChIKey of [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid?
The InChIKey is DQNDXUPGBXDKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BNO3/c1-4-6(10)9-7(2,3)5-8(11)12/h4,11-12H,1,5H2,2-3H3,(H,9,10).
What are the key properties of [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid?
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid has a molecular weight of 171.00 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(prop-2-enoylamino)propyl]boronic acid is sourced from PubChem (CID 150077242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).