3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide

C18H26BNO3 — CID 164652384

IUPAC3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C18H26BNO3/c1-12-9-13(10-12)16(21)20-15-8-6-7-14(11-15)19-22-17(2,3)18(4,5)23-19/h6-8,11-13H,9-10H2,1-5H3,(H,20,21)
InChIKeyKAPXRHGTPIBUCU-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.97
Rot. Bonds3

About 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide

3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide (PubChem CID 164652384) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
PubChem CID164652384
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C18H26BNO3/c1-12-9-13(10-12)16(21)20-15-8-6-7-14(11-15)19-22-17(2,3)18(4,5)23-19/h6-8,11-13H,9-10H2,1-5H3,(H,20,21)
InChIKeyKAPXRHGTPIBUCU-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
CID 174065660
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
N-cyclopentyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 139592744
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 59299005
5-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 140927802
1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 56776853
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939469

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide (CID 164652384) is 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide is CC1CC(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.
What is the InChIKey of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is KAPXRHGTPIBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-12-9-13(10-12)16(21)20-15-8-6-7-14(11-15)19-22-17(2,3)18(4,5)23-19/h6-8,11-13H,9-10H2,1-5H3,(H,20,21).
What are the key properties of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide?
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 315.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 164652384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).