CID 88582520

C14H25BN2O4 — CID 88582520

IUPAC—
SMILES[B]CCCCC(N)(CCN1CCC(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C14H25BN2O4/c15-7-2-1-5-14(16,13(20)21)6-10-17-8-3-11(4-9-17)12(18)19/h11H,1-10,16H2,(H,18,19)(H,20,21)
InChIKeyIOYJYXNGPFYOKR-UHFFFAOYSA-N
MW296.18 g/mol
LogP0.71
Rot. Bonds9

About CID 88582520

CID 88582520 (PubChem CID 88582520) has the molecular formula C14H25BN2O4 and a molecular weight of 296.18 g/mol.

Molecular Properties

Compound NameCID 88582520
PubChem CID88582520
Molecular FormulaC14H25BN2O4
Molecular Weight296.18 g/mol
Exact Mass296.19
IUPAC Name—
SMILES[B]CCCCC(N)(CCN1CCC(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C14H25BN2O4/c15-7-2-1-5-14(16,13(20)21)6-10-17-8-3-11(4-9-17)12(18)19/h11H,1-10,16H2,(H,18,19)(H,20,21)
InChIKeyIOYJYXNGPFYOKR-UHFFFAOYSA-N
XLogP0.71
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88582520?
The IUPAC name of CID 88582520 (CID 88582520) is not available.
What is the SMILES notation for CID 88582520?
The canonical SMILES for CID 88582520 is [B]CCCCC(N)(CCN1CCC(C(=O)O)CC1)C(=O)O.
What is the InChIKey of CID 88582520?
The InChIKey is IOYJYXNGPFYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN2O4/c15-7-2-1-5-14(16,13(20)21)6-10-17-8-3-11(4-9-17)12(18)19/h11H,1-10,16H2,(H,18,19)(H,20,21).
What are the key properties of CID 88582520?
CID 88582520 has a molecular weight of 296.18 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582520 is sourced from PubChem (CID 88582520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).