benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one

C127H157B3N6O16 — CID 164969097

About benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one

benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one (PubChem CID 164969097) has the molecular formula C127H157B3N6O16 and a molecular weight of 2056.11 g/mol. Its IUPAC name is benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one.

Molecular Properties

• Compound Name: benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
• PubChem CID: 164969097
• Molecular Formula: C127H157B3N6O16
• Molecular Weight: 2056.11 g/mol
• Exact Mass: 2055.19
• IUPAC Name: benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one
• SMILES: CC(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.CC(C)c1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCC1OB(O)c2ccc(C(C)C)cc21.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.O=C=O
• InChI: InChI=1S/C23H28N2O3.C22H27NO2.C21H27N.C20H25NO.C18H20BNO4.C12H17BO2.C10H13BO2.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-12(2)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16,20-21H,13-15H2,1-3H3;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;/t21-;20?,21-;17-,21-;16-;;;;/m0000..../s1
• InChIKey: CWKMKOXVFOXWQN-QPVXFJRVSA-N
• XLogP: 23.68
• TPSA: 283.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.11
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

The IUPAC name of benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one (CID 164969097) is benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one.

What is the SMILES notation for benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

The canonical SMILES for benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one is CC(C)C1OB(O)c2cc(NC(=O)OCc3ccccc3)ccc21.CC(C)C1OB(O)c2ccccc21.CC(C)c1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCC1OB(O)c2ccc(C(C)C)cc21.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.O=C=O.

What is the InChIKey of benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

The InChIKey is CWKMKOXVFOXWQN-QPVXFJRVSA-N. The full InChI is InChI=1S/C23H28N2O3.C22H27NO2.C21H27N.C20H25NO.C18H20BNO4.C12H17BO2.C10H13BO2.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-12(2)17-15-9-8-14(10-16(15)19(22)24-17)20-18(21)23-11-13-6-4-3-5-7-13;1-4-12-10-7-9(8(2)3)5-6-11(10)13(14)15-12;1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16,20-21H,13-15H2,1-3H3;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;3-10,12,17,22H,11H2,1-2H3,(H,20,21);5-8,12,14H,4H2,1-3H3;3-7,10,12H,1-2H3;/t21-;20?,21-;17-,21-;16-;;;;/m0000..../s1.

What are the key properties of benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one?

benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one has a molecular weight of 2056.11 g/mol, XLogP of 23.68, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborol-6-yl)carbamate;(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;3-ethyl-1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-3-propan-2-yl-3H-2,1-benzoxaborole;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one is sourced from PubChem (CID 164969097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).