3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H25BN4O4 — CID 144718739

About 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144718739) has the molecular formula C18H25BN4O4 and a molecular weight of 372.23 g/mol. Its IUPAC name is 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 144718739
• Molecular Formula: C18H25BN4O4
• Molecular Weight: 372.23 g/mol
• Exact Mass: 372.20
• IUPAC Name: 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: C=C(CN1CCCC(CN)C1)NC1Cc2cccc(C(=O)O)c2OB1N=O
• InChI: InChI=1S/C18H25BN4O4/c1-12(10-23-7-3-4-13(9-20)11-23)21-16-8-14-5-2-6-15(18(24)25)17(14)27-19(16)22-26/h2,5-6,13,16,21H,1,3-4,7-11,20H2,(H,24,25)
• InChIKey: HHSNMFRCRQYQOZ-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 117.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.23
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144718739) is 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is C=C(CN1CCCC(CN)C1)NC1Cc2cccc(C(=O)O)c2OB1N=O.

What is the InChIKey of 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is HHSNMFRCRQYQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN4O4/c1-12(10-23-7-3-4-13(9-20)11-23)21-16-8-14-5-2-6-15(18(24)25)17(14)27-19(16)22-26/h2,5-6,13,16,21H,1,3-4,7-11,20H2,(H,24,25).

What are the key properties of 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 372.23 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144718739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).