tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate

C16H26BNO5 — CID 165438605

IUPACtert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
SMILESCC1C(B2OC(C)(C)C(C)(C)O2)=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BNO5/c1-10-11(17-22-15(5,6)16(7,8)23-17)9-12(19)18(10)13(20)21-14(2,3)4/h9-10H,1-8H3
InChIKeySUACJZUSKFMONH-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate

tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate (PubChem CID 165438605) has the molecular formula C16H26BNO5 and a molecular weight of 323.20 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
PubChem CID165438605
Molecular FormulaC16H26BNO5
Molecular Weight323.20 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
SMILESCC1C(B2OC(C)(C)C(C)(C)O2)=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26BNO5/c1-10-11(17-22-15(5,6)16(7,8)23-17)9-12(19)18(10)13(20)21-14(2,3)4/h9-10H,1-8H3
InChIKeySUACJZUSKFMONH-UHFFFAOYSA-N
XLogP2.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155672791
ditert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
CID 172643955
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211
tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate
CID 10823170
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfinylazetidine-1-carboxylate
CID 90400585
tert-butyl 3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 166140914
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
tert-butyl (1R,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 124636718
tert-butyl (1S,8aS)-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,6,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;sulfane
CID 159418759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate (CID 165438605) is tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate is CC1C(B2OC(C)(C)C(C)(C)O2)=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate?
The InChIKey is SUACJZUSKFMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO5/c1-10-11(17-22-15(5,6)16(7,8)23-17)9-12(19)18(10)13(20)21-14(2,3)4/h9-10H,1-8H3.
What are the key properties of tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate?
tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate has a molecular weight of 323.20 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 165438605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).