lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride

C64H90AlBBrClLiN5O10 — CID 160832688

About lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride

lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride (PubChem CID 160832688) has the molecular formula C64H90AlBBrClLiN5O10 and a molecular weight of 1249.54 g/mol. Its IUPAC name is lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride
• PubChem CID: 160832688
• Molecular Formula: C64H90AlBBrClLiN5O10
• Molecular Weight: 1249.54 g/mol
• Exact Mass: 1247.56
• IUPAC Name: lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride
• SMILES: C1CCNC1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN2CCCC2)cc1.Cc1c(C(=O)N[C@H](C(=O)OCc2ccc(CN3CCCC3)cc2)C(C)C)ccc2c1B(O)OC2.Cl.OCc1ccc(CN2CCCC2)cc1.[AlH3].[H-].[Li+]
• InChI: InChI=1S/C26H33BN2O5.C13H17NO2.C12H17NO.C9H9BrO2.C4H9N.Al.ClH.Li.4H/c1-17(2)24(28-25(30)22-11-10-21-16-34-27(32)23(21)18(22)3)26(31)33-15-20-8-6-19(7-9-20)14-29-12-4-5-13-29;1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14;14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13;1-12-9(11)8-4-2-7(6-10)3-5-8;1-2-4-5-3-1;;;;;;;/h6-11,17,24,32H,4-5,12-16H2,1-3H3,(H,28,30);4-7H,2-3,8-10H2,1H3;3-6,14H,1-2,7-10H2;2-5H,6H2,1H3;5H,1-4H2;;1H;;;;;/q;;;;;;;+1;;;;-1/t24-;;;;;;;;;;;/m0.........../s1
• InChIKey: VKHUJAAHDUIXNS-NFCZOZMUSA-N
• XLogP: 5.24
• TPSA: 179.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride?

The IUPAC name of lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride (CID 160832688) is lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride.

What is the SMILES notation for lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride?

The canonical SMILES for lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride is C1CCNC1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN2CCCC2)cc1.Cc1c(C(=O)N[C@H](C(=O)OCc2ccc(CN3CCCC3)cc2)C(C)C)ccc2c1B(O)OC2.Cl.OCc1ccc(CN2CCCC2)cc1.[AlH3].[H-].[Li+].

What is the InChIKey of lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride?

The InChIKey is VKHUJAAHDUIXNS-NFCZOZMUSA-N. The full InChI is InChI=1S/C26H33BN2O5.C13H17NO2.C12H17NO.C9H9BrO2.C4H9N.Al.ClH.Li.4H/c1-17(2)24(28-25(30)22-11-10-21-16-34-27(32)23(21)18(22)3)26(31)33-15-20-8-6-19(7-9-20)14-29-12-4-5-13-29;1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14;14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13;1-12-9(11)8-4-2-7(6-10)3-5-8;1-2-4-5-3-1;;;;;;;/h6-11,17,24,32H,4-5,12-16H2,1-3H3,(H,28,30);4-7H,2-3,8-10H2,1H3;3-6,14H,1-2,7-10H2;2-5H,6H2,1H3;5H,1-4H2;;1H;;;;;/q;;;;;;;+1;;;;-1/t24-;;;;;;;;;;;/m0.........../s1.

What are the key properties of lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride?

lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride has a molecular weight of 1249.54 g/mol, XLogP of 5.24, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 160832688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).