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

C21H28BF2NO6 — CID 145400130

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

(4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400130) has the molecular formula C21H28BF2NO6 and a molecular weight of 439.26 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400130
• Molecular Formula: C21H28BF2NO6
• Molecular Weight: 439.26 g/mol
• Exact Mass: 439.20
• IUPAC Name: (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: Cc1c(C(=O)N[C@H](C(=O)OCC2CCC(F)(F)CC2)C(C)(C)O)ccc2c1B(O)OC2
• InChI: InChI=1S/C21H28BF2NO6/c1-12-15(5-4-14-11-31-22(29)16(12)14)18(26)25-17(20(2,3)28)19(27)30-10-13-6-8-21(23,24)9-7-13/h4-5,13,17,28-29H,6-11H2,1-3H3,(H,25,26)/t17-/m1/s1
• InChIKey: ZGZZELIHAMEAGD-QGZVFWFLSA-N
• XLogP: 1.45
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.26
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
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 (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400130) is (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

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

The canonical SMILES for (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCC2CCC(F)(F)CC2)C(C)(C)O)ccc2c1B(O)OC2.

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

The InChIKey is ZGZZELIHAMEAGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28BF2NO6/c1-12-15(5-4-14-11-31-22(29)16(12)14)18(26)25-17(20(2,3)28)19(27)30-10-13-6-8-21(23,24)9-7-13/h4-5,13,17,28-29H,6-11H2,1-3H3,(H,25,26)/t17-/m1/s1.

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

(4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 439.26 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl)methyl (2S)-3-hydroxy-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).