2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid

C19H27NO4Si — CID 174087178

IUPAC2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OCC1Cc2ccc3c(CC(=O)O)noc3c2C1
InChIInChI=1S/C19H27NO4Si/c1-19(2,3)25(4,5)23-11-12-8-13-6-7-14-16(10-17(21)22)20-24-18(14)15(13)9-12/h6-7,12H,8-11H2,1-5H3,(H,21,22)
InChIKeyQBYWGIYIUHARIK-UHFFFAOYSA-N
MW361.51 g/mol
LogP4.19
Rot. Bonds5

About 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid

2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid (PubChem CID 174087178) has the molecular formula C19H27NO4Si and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid
PubChem CID174087178
Molecular FormulaC19H27NO4Si
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OCC1Cc2ccc3c(CC(=O)O)noc3c2C1
InChIInChI=1S/C19H27NO4Si/c1-19(2,3)25(4,5)23-11-12-8-13-6-7-14-16(10-17(21)22)20-24-18(14)15(13)9-12/h6-7,12H,8-11H2,1-5H3,(H,21,22)
InChIKeyQBYWGIYIUHARIK-UHFFFAOYSA-N
XLogP4.19
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid?
The IUPAC name of 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid (CID 174087178) is 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid is CC(C)(C)[Si](C)(C)OCC1Cc2ccc3c(CC(=O)O)noc3c2C1.
What is the InChIKey of 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid?
The InChIKey is QBYWGIYIUHARIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4Si/c1-19(2,3)25(4,5)23-11-12-8-13-6-7-14-16(10-17(21)22)20-24-18(14)15(13)9-12/h6-7,12H,8-11H2,1-5H3,(H,21,22).
What are the key properties of 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid?
2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid has a molecular weight of 361.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7,8-dihydro-6H-cyclopenta[g][1,2]benzoxazol-3-yl]acetic acid is sourced from PubChem (CID 174087178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).