(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H21BO4 — CID 134903639

IUPAC(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)OB([C@@H]2C3C=CC(C3)[C@H]2C(=O)O)OC1(C)C
InChIInChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)11-9-6-5-8(7-9)10(11)12(16)17/h5-6,8-11H,7H2,1-4H3,(H,16,17)/t8?,9?,10-,11-/m1/s1
InChIKeySTYUTHKDBSICRT-JPPWEJMLSA-N
MW264.13 g/mol
LogP2.36
Rot. Bonds2

About (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 134903639) has the molecular formula C14H21BO4 and a molecular weight of 264.13 g/mol. Its IUPAC name is (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID134903639
Molecular FormulaC14H21BO4
Molecular Weight264.13 g/mol
Exact Mass264.15
IUPAC Name(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C)OB([C@@H]2C3C=CC(C3)[C@H]2C(=O)O)OC1(C)C
InChIInChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)11-9-6-5-8(7-9)10(11)12(16)17/h5-6,8-11H,7H2,1-4H3,(H,16,17)/t8?,9?,10-,11-/m1/s1
InChIKeySTYUTHKDBSICRT-JPPWEJMLSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 134903639) is (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C)OB([C@@H]2C3C=CC(C3)[C@H]2C(=O)O)OC1(C)C.
What is the InChIKey of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is STYUTHKDBSICRT-JPPWEJMLSA-N. The full InChI is InChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)11-9-6-5-8(7-9)10(11)12(16)17/h5-6,8-11H,7H2,1-4H3,(H,16,17)/t8?,9?,10-,11-/m1/s1.
What are the key properties of (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 264.13 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 134903639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).