1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid

C18H25BO4 — CID 75486688

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)OB(c2ccc(C3(C(=O)O)CCCC3)cc2)OC1(C)C
InChIInChI=1S/C18H25BO4/c1-16(2)17(3,4)23-19(22-16)14-9-7-13(8-10-14)18(15(20)21)11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeySZOFCXCDIJAUGY-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.88
Rot. Bonds3

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 75486688) has the molecular formula C18H25BO4 and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID75486688
Molecular FormulaC18H25BO4
Molecular Weight316.21 g/mol
Exact Mass316.18
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)OB(c2ccc(C3(C(=O)O)CCCC3)cc2)OC1(C)C
InChIInChI=1S/C18H25BO4/c1-16(2)17(3,4)23-19(22-16)14-9-7-13(8-10-14)18(15(20)21)11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3,(H,20,21)
InChIKeySZOFCXCDIJAUGY-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.88
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]cyclopropane-1-carboxamide
CID 68742134
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
[1-(4-bromophenyl)cyclobutyl]methanol;[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]methanol
CID 158995634
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
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
1-(4-cycloheptylphenyl)cyclopentane-1-carboxylic acid
CID 117462129
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
1-[4-(2,2-dimethylpropyl)phenyl]cyclopentane-1-carboxylic acid
CID 117405474
1-[4-(diethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 117408044
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]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid (CID 75486688) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid is CC1(C)OB(c2ccc(C3(C(=O)O)CCCC3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is SZOFCXCDIJAUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO4/c1-16(2)17(3,4)23-19(22-16)14-9-7-13(8-10-14)18(15(20)21)11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3,(H,20,21).
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 316.21 g/mol, XLogP of 2.88, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 75486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).