bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane

C17H36B2N2O10 — CID 162014671

IUPACbis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane
SMILESC.O=C=O.O=C=O.OB(O)CCC[C@H]1CNC[C@@H]1O.OB(O)CCC[C@H]1CNC[C@@H]1O
InChIInChI=1S/2C7H16BNO3.2CO2.CH4/c2*10-7-5-9-4-6(7)2-1-3-8(11)12;2*2-1-3;/h2*6-7,9-12H,1-5H2;;;1H4/t2*6-,7-;;;/m00.../s1
InChIKeyYTYCXNNOAJRIJA-FJHXSCPSSA-N
MW450.10 g/mol
LogP-2.89
Rot. Bonds8

About bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane

bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane (PubChem CID 162014671) has the molecular formula C17H36B2N2O10 and a molecular weight of 450.10 g/mol. Its IUPAC name is bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane.

Molecular Properties

Compound Namebis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane
PubChem CID162014671
Molecular FormulaC17H36B2N2O10
Molecular Weight450.10 g/mol
Exact Mass450.26
IUPAC Namebis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane
SMILESC.O=C=O.O=C=O.OB(O)CCC[C@H]1CNC[C@@H]1O.OB(O)CCC[C@H]1CNC[C@@H]1O
InChIInChI=1S/2C7H16BNO3.2CO2.CH4/c2*10-7-5-9-4-6(7)2-1-3-8(11)12;2*2-1-3;/h2*6-7,9-12H,1-5H2;;;1H4/t2*6-,7-;;;/m00.../s1
InChIKeyYTYCXNNOAJRIJA-FJHXSCPSSA-N
XLogP-2.89
TPSA213.72 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.10
LogP ≤ 5-2.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane?
The IUPAC name of bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane (CID 162014671) is bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane.
What is the SMILES notation for bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane?
The canonical SMILES for bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane is C.O=C=O.O=C=O.OB(O)CCC[C@H]1CNC[C@@H]1O.OB(O)CCC[C@H]1CNC[C@@H]1O.
What is the InChIKey of bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane?
The InChIKey is YTYCXNNOAJRIJA-FJHXSCPSSA-N. The full InChI is InChI=1S/2C7H16BNO3.2CO2.CH4/c2*10-7-5-9-4-6(7)2-1-3-8(11)12;2*2-1-3;/h2*6-7,9-12H,1-5H2;;;1H4/t2*6-,7-;;;/m00.../s1.
What are the key properties of bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane?
bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane has a molecular weight of 450.10 g/mol, XLogP of -2.89, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);bis(3-[(3S,4R)-4-hydroxypyrrolidin-3-yl]propylboronic acid);methane is sourced from PubChem (CID 162014671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).