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

C27H34BClN2O6 — CID 145400138

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

[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400138) has the molecular formula C27H34BClN2O6 and a molecular weight of 528.84 g/mol. Its IUPAC name is [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400138
• Molecular Formula: C27H34BClN2O6
• Molecular Weight: 528.84 g/mol
• Exact Mass: 528.22
• IUPAC Name: [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]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)OCc2ccc(OCCN3CCCC3)c(Cl)c2)C(C)C)ccc2c1B(O)OC2
• InChI: InChI=1S/C27H34BClN2O6/c1-17(2)25(30-26(32)21-8-7-20-16-37-28(34)24(20)18(21)3)27(33)36-15-19-6-9-23(22(29)14-19)35-13-12-31-10-4-5-11-31/h6-9,14,17,25,34H,4-5,10-13,15-16H2,1-3H3,(H,30,32)/t25-/m0/s1
• InChIKey: LMXOWABFBNWXTQ-VWLOTQADSA-N
• XLogP: 2.84
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.84
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400138) is [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

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

The canonical SMILES for [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]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)OCc2ccc(OCCN3CCCC3)c(Cl)c2)C(C)C)ccc2c1B(O)OC2.

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

The InChIKey is LMXOWABFBNWXTQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34BClN2O6/c1-17(2)25(30-26(32)21-8-7-20-16-37-28(34)24(20)18(21)3)27(33)36-15-19-6-9-23(22(29)14-19)35-13-12-31-10-4-5-11-31/h6-9,14,17,25,34H,4-5,10-13,15-16H2,1-3H3,(H,30,32)/t25-/m0/s1.

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

[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 528.84 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).