methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate

C15H16BN3O6S — CID 58413774

About methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate

methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate (PubChem CID 58413774) has the molecular formula C15H16BN3O6S and a molecular weight of 377.19 g/mol. Its IUPAC name is methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
• PubChem CID: 58413774
• Molecular Formula: C15H16BN3O6S
• Molecular Weight: 377.19 g/mol
• Exact Mass: 377.09
• IUPAC Name: methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
• SMILES: COC(=O)Nc1cc(N)cnc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C15H16BN3O6S/c1-24-15(20)19-13-5-11(17)6-18-14(13)26(22,23)8-9-2-3-10-7-25-16(21)12(10)4-9/h2-6,21H,7-8,17H2,1H3,(H,19,20)
• InChIKey: FWCIPOMVOMRTKQ-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 140.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.19
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?

The IUPAC name of methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate (CID 58413774) is methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?

The canonical SMILES for methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate is COC(=O)Nc1cc(N)cnc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2.

What is the InChIKey of methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?

The InChIKey is FWCIPOMVOMRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN3O6S/c1-24-15(20)19-13-5-11(17)6-18-14(13)26(22,23)8-9-2-3-10-7-25-16(21)12(10)4-9/h2-6,21H,7-8,17H2,1H3,(H,19,20).

What are the key properties of methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?

methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate has a molecular weight of 377.19 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 58413774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).