CID 164806427

C12H21BNO3 — CID 164806427

IUPAC—
SMILESCOC(=O)C(N[B]C=O)C1CCCCCCC1
InChIInChI=1S/C12H21BNO3/c1-17-12(16)11(14-13-9-15)10-7-5-3-2-4-6-8-10/h9-11,14H,2-8H2,1H3
InChIKeyDEFSRFLSDMJXDF-UHFFFAOYSA-N
MW238.12 g/mol
LogP1.29
Rot. Bonds5

About CID 164806427

CID 164806427 (PubChem CID 164806427) has the molecular formula C12H21BNO3 and a molecular weight of 238.12 g/mol.

Molecular Properties

Compound NameCID 164806427
PubChem CID164806427
Molecular FormulaC12H21BNO3
Molecular Weight238.12 g/mol
Exact Mass238.16
IUPAC Name—
SMILESCOC(=O)C(N[B]C=O)C1CCCCCCC1
InChIInChI=1S/C12H21BNO3/c1-17-12(16)11(14-13-9-15)10-7-5-3-2-4-6-8-10/h9-11,14H,2-8H2,1H3
InChIKeyDEFSRFLSDMJXDF-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101048674
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
ethyl 2-cycloheptyl-2-formamidoacetate
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methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
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Frequently Asked Questions

What is the IUPAC name of CID 164806427?
The IUPAC name of CID 164806427 (CID 164806427) is not available.
What is the SMILES notation for CID 164806427?
The canonical SMILES for CID 164806427 is COC(=O)C(N[B]C=O)C1CCCCCCC1.
What is the InChIKey of CID 164806427?
The InChIKey is DEFSRFLSDMJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BNO3/c1-17-12(16)11(14-13-9-15)10-7-5-3-2-4-6-8-10/h9-11,14H,2-8H2,1H3.
What are the key properties of CID 164806427?
CID 164806427 has a molecular weight of 238.12 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164806427 is sourced from PubChem (CID 164806427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).