[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate

C16H19BN2O4 — CID 175068132

IUPAC[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate
SMILESCC1(C)OB(c2ccc(OC(=O)n3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C16H19BN2O4/c1-15(2)16(3,4)23-17(22-15)12-5-7-13(8-6-12)21-14(20)19-10-9-18-11-19/h5-11H,1-4H3
InChIKeySNGNCIICNDUJGL-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.23
Rot. Bonds2

About [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate (PubChem CID 175068132) has the molecular formula C16H19BN2O4 and a molecular weight of 314.15 g/mol. Its IUPAC name is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate
PubChem CID175068132
Molecular FormulaC16H19BN2O4
Molecular Weight314.15 g/mol
Exact Mass314.14
IUPAC Name[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate
SMILESCC1(C)OB(c2ccc(OC(=O)n3ccnc3)cc2)OC1(C)C
InChIInChI=1S/C16H19BN2O4/c1-15(2)16(3,4)23-17(22-15)12-5-7-13(8-6-12)21-14(20)19-10-9-18-11-19/h5-11H,1-4H3
InChIKeySNGNCIICNDUJGL-UHFFFAOYSA-N
XLogP2.23
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

imidazol-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 175068072
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate
CID 86268395
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] 2-anilinoacetate
CID 56776851
[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate
CID 144703760
1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]imidazole
CID 58585908
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] morpholine-4-carboxylate
CID 90095738
(2-propan-2-yloxyphenyl) imidazole-1-carboxylate
CID 68958363
(4-methoxyphenyl)methyl imidazole-1-carboxylate
CID 58630007
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate?
The IUPAC name of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate (CID 175068132) is [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate.
What is the SMILES notation for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate?
The canonical SMILES for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate is CC1(C)OB(c2ccc(OC(=O)n3ccnc3)cc2)OC1(C)C.
What is the InChIKey of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate?
The InChIKey is SNGNCIICNDUJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O4/c1-15(2)16(3,4)23-17(22-15)12-5-7-13(8-6-12)21-14(20)19-10-9-18-11-19/h5-11H,1-4H3.
What are the key properties of [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate?
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate has a molecular weight of 314.15 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] imidazole-1-carboxylate is sourced from PubChem (CID 175068132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).