benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)

C46H69BN4O10 — CID 158770814

About benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)

benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide) (PubChem CID 158770814) has the molecular formula C46H69BN4O10 and a molecular weight of 848.89 g/mol. Its IUPAC name is benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide).

Molecular Properties

• Compound Name: benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)
• PubChem CID: 158770814
• Molecular Formula: C46H69BN4O10
• Molecular Weight: 848.89 g/mol
• Exact Mass: 848.51
• IUPAC Name: benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)
• SMILES: C=CC[C@]1(CN(C)C)CCN(C(=O)OCc2ccccc2)[C@@H]1C.C[C@H]1N(C(=O)OCc2ccccc2)CC[C@]1(CCCB1OC(C)(C)C(C)(C)O1)CN(C)C.O=C=O.O=C=O
• InChI: InChI=1S/C25H41BN2O4.C19H28N2O2.2CO2/c1-20-25(19-27(6)7,14-11-16-26-31-23(2,3)24(4,5)32-26)15-17-28(20)22(29)30-18-21-12-9-8-10-13-21;1-5-11-19(15-20(3)4)12-13-21(16(19)2)18(22)23-14-17-9-7-6-8-10-17;2*2-1-3/h8-10,12-13,20H,11,14-19H2,1-7H3;5-10,16H,1,11-15H2,2-4H3;;/t20-,25-;16-,19-;;/m11../s1
• InChIKey: IPVMFUYPZQURSS-BLWBOLHJSA-N
• XLogP: 7.21
• TPSA: 152.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.89
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)?

The IUPAC name of benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide) (CID 158770814) is benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide).

What is the SMILES notation for benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)?

The canonical SMILES for benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide) is C=CC[C@]1(CN(C)C)CCN(C(=O)OCc2ccccc2)[C@@H]1C.C[C@H]1N(C(=O)OCc2ccccc2)CC[C@]1(CCCB1OC(C)(C)C(C)(C)O1)CN(C)C.O=C=O.O=C=O.

What is the InChIKey of benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)?

The InChIKey is IPVMFUYPZQURSS-BLWBOLHJSA-N. The full InChI is InChI=1S/C25H41BN2O4.C19H28N2O2.2CO2/c1-20-25(19-27(6)7,14-11-16-26-31-23(2,3)24(4,5)32-26)15-17-28(20)22(29)30-18-21-12-9-8-10-13-21;1-5-11-19(15-20(3)4)12-13-21(16(19)2)18(22)23-14-17-9-7-6-8-10-17;2*2-1-3/h8-10,12-13,20H,11,14-19H2,1-7H3;5-10,16H,1,11-15H2,2-4H3;;/t20-,25-;16-,19-;;/m11../s1.

What are the key properties of benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide)?

benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide) has a molecular weight of 848.89 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate;benzyl (2R,3R)-3-[(dimethylamino)methyl]-2-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1-carboxylate;bis(carbon dioxide) is sourced from PubChem (CID 158770814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).