3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C14H21BClNO3 — CID 58042491

IUPAC3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[2H]C([2H])([2H])C([2H])(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C14H21BClNO3/c1-9(2)18-12-11(16)7-10(8-17-12)15-19-13(3,4)14(5,6)20-15/h7-9H,1-6H3/i1D3,2D3,9D
InChIKeyAEBYJEIVJUEVBL-SCENNGIESA-N
MW304.63 g/mol
LogP2.82
Rot. Bonds5

About 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 58042491) has the molecular formula C14H21BClNO3 and a molecular weight of 304.63 g/mol. Its IUPAC name is 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID58042491
Molecular FormulaC14H21BClNO3
Molecular Weight304.63 g/mol
Exact Mass304.17
IUPAC Name3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[2H]C([2H])([2H])C([2H])(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C14H21BClNO3/c1-9(2)18-12-11(16)7-10(8-17-12)15-19-13(3,4)14(5,6)20-15/h7-9H,1-6H3/i1D3,2D3,9D
InChIKeyAEBYJEIVJUEVBL-SCENNGIESA-N
XLogP2.82
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.63
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 58042355
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
CID 147462562
tert-butyl N-[(2S)-1-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140794469
2-[(2R,6S)-2,6-dimethyloxan-4-yl]oxy-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176666786
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
3-bromo-2-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 130114420
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
2-methoxy-3-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 154897683
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
3-[(1R)-1-(4-chlorophenyl)ethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 171594656
3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine
CID 175968994

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 58042491) is 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is [2H]C([2H])([2H])C([2H])(Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C([2H])([2H])[2H].
What is the InChIKey of 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AEBYJEIVJUEVBL-SCENNGIESA-N. The full InChI is InChI=1S/C14H21BClNO3/c1-9(2)18-12-11(16)7-10(8-17-12)15-19-13(3,4)14(5,6)20-15/h7-9H,1-6H3/i1D3,2D3,9D.
What are the key properties of 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 304.63 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 58042491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).