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

C16H18BN3O6S — CID 58413782

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

ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate (PubChem CID 58413782) has the molecular formula C16H18BN3O6S and a molecular weight of 391.21 g/mol. Its IUPAC name is ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
• PubChem CID: 58413782
• Molecular Formula: C16H18BN3O6S
• Molecular Weight: 391.21 g/mol
• Exact Mass: 391.10
• IUPAC Name: ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate
• SMILES: CCOC(=O)Nc1cc(N)cnc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2
• InChI: InChI=1S/C16H18BN3O6S/c1-2-25-16(21)20-14-6-12(18)7-19-15(14)27(23,24)9-10-3-4-11-8-26-17(22)13(11)5-10/h3-7,22H,2,8-9,18H2,1H3,(H,20,21)
• InChIKey: OKSFAOQTEJHKMC-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 140.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.21
LogP ≤ 5	0.42
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 ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate?

The IUPAC name of ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate (CID 58413782) is ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate.

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

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

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

The InChIKey is OKSFAOQTEJHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O6S/c1-2-25-16(21)20-14-6-12(18)7-19-15(14)27(23,24)9-10-3-4-11-8-26-17(22)13(11)5-10/h3-7,22H,2,8-9,18H2,1H3,(H,20,21).

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

ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate has a molecular weight of 391.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-amino-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 58413782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).