CID 174538050

C14H23BNO2 — CID 174538050

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC=CCC1C1[B]CCC1
InChIInChI=1S/C14H23BNO2/c1-14(2,3)18-13(17)16-10-5-4-8-12(16)11-7-6-9-15-11/h4-5,11-12H,6-10H2,1-3H3
InChIKeyNDBTTXBQSILQSQ-UHFFFAOYSA-N
MW248.16 g/mol
LogP3.26
Rot. Bonds1

About CID 174538050

CID 174538050 (PubChem CID 174538050) has the molecular formula C14H23BNO2 and a molecular weight of 248.16 g/mol.

Molecular Properties

Compound NameCID 174538050
PubChem CID174538050
Molecular FormulaC14H23BNO2
Molecular Weight248.16 g/mol
Exact Mass248.18
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC=CCC1C1[B]CCC1
InChIInChI=1S/C14H23BNO2/c1-14(2,3)18-13(17)16-10-5-4-8-12(16)11-7-6-9-15-11/h4-5,11-12H,6-10H2,1-3H3
InChIKeyNDBTTXBQSILQSQ-UHFFFAOYSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 CID 174538050?
The IUPAC name of CID 174538050 (CID 174538050) is not available.
What is the SMILES notation for CID 174538050?
The canonical SMILES for CID 174538050 is CC(C)(C)OC(=O)N1CC=CCC1C1[B]CCC1.
What is the InChIKey of CID 174538050?
The InChIKey is NDBTTXBQSILQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BNO2/c1-14(2,3)18-13(17)16-10-5-4-8-12(16)11-7-6-9-15-11/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of CID 174538050?
CID 174538050 has a molecular weight of 248.16 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174538050 is sourced from PubChem (CID 174538050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).