CID 90183779

C14H20BN4O3 — CID 90183779

IUPAC—
SMILES[B]=COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C14H20BN4O3/c1-14(2,3)22-13(20)19-8-6-18(7-9-19)11-4-5-12(17-16-11)21-10-15/h4-5,10H,6-9H2,1-3H3
InChIKeyYLPDVPLRPWLGPY-UHFFFAOYSA-N
MW303.15 g/mol
LogP0.84
Rot. Bonds3

About CID 90183779

CID 90183779 (PubChem CID 90183779) has the molecular formula C14H20BN4O3 and a molecular weight of 303.15 g/mol.

Molecular Properties

Compound NameCID 90183779
PubChem CID90183779
Molecular FormulaC14H20BN4O3
Molecular Weight303.15 g/mol
Exact Mass303.16
IUPAC Name—
SMILES[B]=COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C14H20BN4O3/c1-14(2,3)22-13(20)19-8-6-18(7-9-19)11-4-5-12(17-16-11)21-10-15/h4-5,10H,6-9H2,1-3H3
InChIKeyYLPDVPLRPWLGPY-UHFFFAOYSA-N
XLogP0.84
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90183779?
The IUPAC name of CID 90183779 (CID 90183779) is not available.
What is the SMILES notation for CID 90183779?
The canonical SMILES for CID 90183779 is [B]=COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of CID 90183779?
The InChIKey is YLPDVPLRPWLGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN4O3/c1-14(2,3)22-13(20)19-8-6-18(7-9-19)11-4-5-12(17-16-11)21-10-15/h4-5,10H,6-9H2,1-3H3.
What are the key properties of CID 90183779?
CID 90183779 has a molecular weight of 303.15 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90183779 is sourced from PubChem (CID 90183779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).