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

C16H22BNO3 — CID 68742134

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc(C3(C(N)=O)CC3)cc2)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-14(2)15(3,4)21-17(20-14)12-7-5-11(6-8-12)16(9-10-16)13(18)19/h5-8H,9-10H2,1-4H3,(H2,18,19)
InChIKeyLPXFLFVANKXSQH-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.50
Rot. Bonds3

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 68742134) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID68742134
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
SMILESCC1(C)OB(c2ccc(C3(C(N)=O)CC3)cc2)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-14(2)15(3,4)21-17(20-14)12-7-5-11(6-8-12)16(9-10-16)13(18)19/h5-8H,9-10H2,1-4H3,(H2,18,19)
InChIKeyLPXFLFVANKXSQH-UHFFFAOYSA-N
XLogP1.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.50
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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 75486688
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
methyl 1-[4-[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 123319492
ethane;1-(4-hydroxyphenyl)cyclopropane-1-carboxamide
CID 143988674
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
CID 90042187
methyl 1-[4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 71265894
2,3-dihydroxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171869200
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
1-phenylcyclopropane-1-carboxamide;hydrochloride
CID 57461944
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide (CID 68742134) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide is CC1(C)OB(c2ccc(C3(C(N)=O)CC3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is LPXFLFVANKXSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-14(2)15(3,4)21-17(20-14)12-7-5-11(6-8-12)16(9-10-16)13(18)19/h5-8H,9-10H2,1-4H3,(H2,18,19).
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 287.17 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 68742134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).