methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C19H27BO5 — CID 138111021

IUPACmethyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(OC2CCCC2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H27BO5/c1-18(2)19(3,4)25-20(24-18)14-10-13(17(21)22-5)11-16(12-14)23-15-8-6-7-9-15/h10-12,15H,6-9H2,1-5H3
InChIKeyYELQULDJFGKQJX-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 138111021) has the molecular formula C19H27BO5 and a molecular weight of 346.23 g/mol. Its IUPAC name is methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID138111021
Molecular FormulaC19H27BO5
Molecular Weight346.23 g/mol
Exact Mass346.20
IUPAC Namemethyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCOC(=O)c1cc(OC2CCCC2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H27BO5/c1-18(2)19(3,4)25-20(24-18)14-10-13(17(21)22-5)11-16(12-14)23-15-8-6-7-9-15/h10-12,15H,6-9H2,1-5H3
InChIKeyYELQULDJFGKQJX-UHFFFAOYSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.09
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

methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
3-O-tert-butyl 1-O-methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
CID 154704853
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylbenzoate
CID 171646387
2-(5-cyclopentyloxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753069
4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 138111021) is methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(OC2CCCC2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is YELQULDJFGKQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO5/c1-18(2)19(3,4)25-20(24-18)14-10-13(17(21)22-5)11-16(12-14)23-15-8-6-7-9-15/h10-12,15H,6-9H2,1-5H3.
What are the key properties of methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 346.23 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 138111021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).