CID 163971727

C13H15BNO3 — CID 163971727

IUPAC—
SMILESCC(C)(C)OC(=O)n1cc([B]O)c2ccccc21
InChIInChI=1S/C13H15BNO3/c1-13(2,3)18-12(16)15-8-10(14-17)9-6-4-5-7-11(9)15/h4-8,17H,1-3H3
InChIKeyPAAYQBUKCUFTJH-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.66
Rot. Bonds1

About CID 163971727

CID 163971727 (PubChem CID 163971727) has the molecular formula C13H15BNO3 and a molecular weight of 244.08 g/mol.

Molecular Properties

Compound NameCID 163971727
PubChem CID163971727
Molecular FormulaC13H15BNO3
Molecular Weight244.08 g/mol
Exact Mass244.11
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cc([B]O)c2ccccc21
InChIInChI=1S/C13H15BNO3/c1-13(2,3)18-12(16)15-8-10(14-17)9-6-4-5-7-11(9)15/h4-8,17H,1-3H3
InChIKeyPAAYQBUKCUFTJH-UHFFFAOYSA-N
XLogP1.66
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
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tert-butyl 3-formylindole-1-carboxylate
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tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
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tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 3-(2-hydroxy-2-methyl-3-oxobutanoyl)indole-1-carboxylate
CID 135064765
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid
CID 24720875

Frequently Asked Questions

What is the IUPAC name of CID 163971727?
The IUPAC name of CID 163971727 (CID 163971727) is not available.
What is the SMILES notation for CID 163971727?
The canonical SMILES for CID 163971727 is CC(C)(C)OC(=O)n1cc([B]O)c2ccccc21.
What is the InChIKey of CID 163971727?
The InChIKey is PAAYQBUKCUFTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BNO3/c1-13(2,3)18-12(16)15-8-10(14-17)9-6-4-5-7-11(9)15/h4-8,17H,1-3H3.
What are the key properties of CID 163971727?
CID 163971727 has a molecular weight of 244.08 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163971727 is sourced from PubChem (CID 163971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).