propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate

C14H22BNO4 — CID 133061513

IUPACpropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1
InChIInChI=1S/C14H22BNO4/c1-9(2)18-12(17)11-7-10(8-16-11)15-19-13(3,4)14(5,6)20-15/h7-9,16H,1-6H3
InChIKeyDVLWOOUCBFEJEH-UHFFFAOYSA-N
MW279.14 g/mol
LogP1.88
Rot. Bonds3

About propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate

propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate (PubChem CID 133061513) has the molecular formula C14H22BNO4 and a molecular weight of 279.14 g/mol. Its IUPAC name is propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
PubChem CID133061513
Molecular FormulaC14H22BNO4
Molecular Weight279.14 g/mol
Exact Mass279.16
IUPAC Namepropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1
InChIInChI=1S/C14H22BNO4/c1-9(2)18-12(17)11-7-10(8-16-11)15-19-13(3,4)14(5,6)20-15/h7-9,16H,1-6H3
InChIKeyDVLWOOUCBFEJEH-UHFFFAOYSA-N
XLogP1.88
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-chloro-1H-pyrrole-2-carboxylate
CID 112723005
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 71303008
propan-2-yl 4-oxo-1H-pyridine-2-carboxylate
CID 172999813
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
CID 50923065
CID 50923065
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
ethyl 4-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1H-pyrrole-2-carboxylate
CID 170816631
[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553120
dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
CID 123641384
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 53216766

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate (CID 133061513) is propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate is CC(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1.
What is the InChIKey of propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is DVLWOOUCBFEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4/c1-9(2)18-12(17)11-7-10(8-16-11)15-19-13(3,4)14(5,6)20-15/h7-9,16H,1-6H3.
What are the key properties of propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate?
propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 279.14 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 133061513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).