CID 140891378

C17H17BNO5 — CID 140891378

IUPAC—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21
InChIInChI=1S/C17H17BNO5/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21/h4-10,21H,1-3H3
InChIKeyGLZZYEMEDDTPCA-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.59
Rot. Bonds3

About CID 140891378

CID 140891378 (PubChem CID 140891378) has the molecular formula C17H17BNO5 and a molecular weight of 326.14 g/mol.

Molecular Properties

Compound NameCID 140891378
PubChem CID140891378
Molecular FormulaC17H17BNO5
Molecular Weight326.14 g/mol
Exact Mass326.12
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21
InChIInChI=1S/C17H17BNO5/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21/h4-10,21H,1-3H3
InChIKeyGLZZYEMEDDTPCA-UHFFFAOYSA-N
XLogP3.59
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
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tert-butyl 2,3-dichloroindole-1-carboxylate
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tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
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tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
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2-[2-(furan-3-yl)-6-methylphenoxy]acetohydrazide
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tert-butyl 4-oxopyran-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 140891378?
The IUPAC name of CID 140891378 (CID 140891378) is not available.
What is the SMILES notation for CID 140891378?
The canonical SMILES for CID 140891378 is CC(C)(C)OC(=O)n1c(O[B]O)cc2c(-c3ccoc3)cccc21.
What is the InChIKey of CID 140891378?
The InChIKey is GLZZYEMEDDTPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BNO5/c1-17(2,3)23-16(20)19-14-6-4-5-12(11-7-8-22-10-11)13(14)9-15(19)24-18-21/h4-10,21H,1-3H3.
What are the key properties of CID 140891378?
CID 140891378 has a molecular weight of 326.14 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140891378 is sourced from PubChem (CID 140891378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).