(1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C21H31BN2O5 — CID 145400105

About (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

(1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400105) has the molecular formula C21H31BN2O5 and a molecular weight of 402.30 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400105
• Molecular Formula: C21H31BN2O5
• Molecular Weight: 402.30 g/mol
• Exact Mass: 402.23
• IUPAC Name: (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: Cc1c(C(=O)N[C@H](C(=O)OCC2CCN(C)CC2)C(C)C)ccc2c1B(O)OC2
• InChI: InChI=1S/C21H31BN2O5/c1-13(2)19(21(26)28-11-15-7-9-24(4)10-8-15)23-20(25)17-6-5-16-12-29-22(27)18(16)14(17)3/h5-6,13,15,19,27H,7-12H2,1-4H3,(H,23,25)/t19-/m0/s1
• InChIKey: RLUHDABFESUHDT-IBGZPJMESA-N
• XLogP: 0.85
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.30
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400105) is (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

What is the SMILES notation for (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The canonical SMILES for (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCC2CCN(C)CC2)C(C)C)ccc2c1B(O)OC2.

What is the InChIKey of (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The InChIKey is RLUHDABFESUHDT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31BN2O5/c1-13(2)19(21(26)28-11-15-7-9-24(4)10-8-15)23-20(25)17-6-5-16-12-29-22(27)18(16)14(17)3/h5-6,13,15,19,27H,7-12H2,1-4H3,(H,23,25)/t19-/m0/s1.

What are the key properties of (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

(1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 402.30 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpiperidin-4-yl)methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).