CID 158087164

C20H29BN2NaO8 — CID 158087164

IUPAC—
SMILESCOC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(CO)n1.O.[2H]CC.[B].[CH3-].[Na+]
InChIInChI=1S/C9H9NO4.C8H9NO3.C2H6.CH3.B.Na.H2O/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2;1-12-8(11)7-4-2-3-6(5-10)9-7;1-2;;;;/h3-5H,1-2H3;2-4,10H,5H2,1H3;1-2H3;1H3;;;1H2/q;;;-1;;+1;/i;;1D;;;;
InChIKeyVBBLFXJEZYLVHI-WYHKMIKZSA-N
MW460.27 g/mol
LogP-1.71
Rot. Bonds4

About CID 158087164

CID 158087164 (PubChem CID 158087164) has the molecular formula C20H29BN2NaO8 and a molecular weight of 460.27 g/mol.

Molecular Properties

Compound NameCID 158087164
PubChem CID158087164
Molecular FormulaC20H29BN2NaO8
Molecular Weight460.27 g/mol
Exact Mass460.20
IUPAC Name—
SMILESCOC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(CO)n1.O.[2H]CC.[B].[CH3-].[Na+]
InChIInChI=1S/C9H9NO4.C8H9NO3.C2H6.CH3.B.Na.H2O/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2;1-12-8(11)7-4-2-3-6(5-10)9-7;1-2;;;;/h3-5H,1-2H3;2-4,10H,5H2,1H3;1-2H3;1H3;;;1H2/q;;;-1;;+1;/i;;1D;;;;
InChIKeyVBBLFXJEZYLVHI-WYHKMIKZSA-N
XLogP-1.71
TPSA156.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.27
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
methyl 6-[[2-[(6-methyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 170119871
dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
CID 139144002
sodium;ethyl 6-(hydroxymethyl)pyridine-2-carboxylate;6-(hydroxymethyl)pyridine-2-carboxylic acid;methanol;hydroxide
CID 159405801
ethane;methyl 6-(hydroxymethyl)-4-phenylpyridine-2-carboxylate
CID 142291792
methyl 6-(methylsulfanylmethylsulfanylmethyl)pyridine-2-carboxylate
CID 175489216
6-(hydroxymethyl)-N,N-dimethylpyridine-2-carboxamide
CID 59410646

Frequently Asked Questions

What is the IUPAC name of CID 158087164?
The IUPAC name of CID 158087164 (CID 158087164) is not available.
What is the SMILES notation for CID 158087164?
The canonical SMILES for CID 158087164 is COC(=O)c1cccc(C(=O)OC)n1.COC(=O)c1cccc(CO)n1.O.[2H]CC.[B].[CH3-].[Na+].
What is the InChIKey of CID 158087164?
The InChIKey is VBBLFXJEZYLVHI-WYHKMIKZSA-N. The full InChI is InChI=1S/C9H9NO4.C8H9NO3.C2H6.CH3.B.Na.H2O/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2;1-12-8(11)7-4-2-3-6(5-10)9-7;1-2;;;;/h3-5H,1-2H3;2-4,10H,5H2,1H3;1-2H3;1H3;;;1H2/q;;;-1;;+1;/i;;1D;;;;.
What are the key properties of CID 158087164?
CID 158087164 has a molecular weight of 460.27 g/mol, XLogP of -1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158087164 is sourced from PubChem (CID 158087164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).