carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid

C63H102B4N4O18 — CID 157346929

About carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid

carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid (PubChem CID 157346929) has the molecular formula C63H102B4N4O18 and a molecular weight of 1246.77 g/mol. Its IUPAC name is carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid.

Molecular Properties

• Compound Name: carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
• PubChem CID: 157346929
• Molecular Formula: C63H102B4N4O18
• Molecular Weight: 1246.77 g/mol
• Exact Mass: 1246.76
• IUPAC Name: carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
• SMILES: C[C@@H]1C[C@H]1B(O)O.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1C2CC(C[C@@H]1N(C)CC(=O)O)C2(C)C.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.O=C=O
• InChI: InChI=1S/2C18H28BNO4.C13H23NO2.C9H14BNO4.C4H9BO2.CO2/c2*1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;1-8-10-5-9(13(10,2)3)6-11(8)14(4)7-12(15)16;1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10;1-3-2-4(3)5(6)7;2-1-3/h2*10-15H,5-9H2,1-4H3;8-11H,5-7H2,1-4H3,(H,15,16);6-7H,3-5H2,1-2H3;3-4,6-7H,2H2,1H3;/t10-,11+,12?,13?,14-,15+,19?,20?;10-,11-,12?,13?,14-,15-,19?,20?;8-,9?,10?,11-;6-,7-,10?,11?;3-,4-;/m10011./s1
• InChIKey: BHBTYQBXPKBOSZ-ZVSSLIDYSA-N
• XLogP: 5.93
• TPSA: 272.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.77
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?

The IUPAC name of carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid (CID 157346929) is carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid.

What is the SMILES notation for carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?

The canonical SMILES for carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid is C[C@@H]1C[C@H]1B(O)O.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1(C)CC(=O)O2.C[C@@H]1C[C@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.C[C@H]1C2CC(C[C@@H]1N(C)CC(=O)O)C2(C)C.C[C@H]1C[C@@H]1[B-]12OC(=O)C[N+]1([C@H]1CC3CC([C@@H]1C)C3(C)C)CC(=O)O2.O=C=O.

What is the InChIKey of carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?

The InChIKey is BHBTYQBXPKBOSZ-ZVSSLIDYSA-N. The full InChI is InChI=1S/2C18H28BNO4.C13H23NO2.C9H14BNO4.C4H9BO2.CO2/c2*1-10-5-14(10)19-20(8-16(21)23-19,9-17(22)24-19)15-7-12-6-13(11(15)2)18(12,3)4;1-8-10-5-9(13(10,2)3)6-11(8)14(4)7-12(15)16;1-6-3-7(6)10-11(2,4-8(12)14-10)5-9(13)15-10;1-3-2-4(3)5(6)7;2-1-3/h2*10-15H,5-9H2,1-4H3;8-11H,5-7H2,1-4H3,(H,15,16);6-7H,3-5H2,1-2H3;3-4,6-7H,2H2,1H3;/t10-,11+,12?,13?,14-,15+,19?,20?;10-,11-,12?,13?,14-,15-,19?,20?;8-,9?,10?,11-;6-,7-,10?,11?;3-,4-;/m10011./s1.

What are the key properties of carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?

carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid has a molecular weight of 1246.77 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[(1R,2R)-2-methylcyclopropyl]boronic acid;1-[(1R,2R)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;1-[(1S,2S)-2-methylcyclopropyl]-5-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;5-methyl-1-[(1R,2R)-2-methylcyclopropyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione;2-[methyl-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid is sourced from PubChem (CID 157346929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).