CID 91131464

C14H20BNO3 — CID 91131464

IUPAC—
SMILESCOC(=O)C(C)(C)C(=O)Nc1ccccc1.[B]CC
InChIInChI=1S/C12H15NO3.C2H5B/c1-12(2,11(15)16-3)10(14)13-9-7-5-4-6-8-9;1-2-3/h4-8H,1-3H3,(H,13,14);2H2,1H3
InChIKeyASLYRXHNCKKEQN-UHFFFAOYSA-N
MW261.13 g/mol
LogP2.42
Rot. Bonds3

About CID 91131464

CID 91131464 (PubChem CID 91131464) has the molecular formula C14H20BNO3 and a molecular weight of 261.13 g/mol.

Molecular Properties

Compound NameCID 91131464
PubChem CID91131464
Molecular FormulaC14H20BNO3
Molecular Weight261.13 g/mol
Exact Mass261.15
IUPAC Name—
SMILESCOC(=O)C(C)(C)C(=O)Nc1ccccc1.[B]CC
InChIInChI=1S/C12H15NO3.C2H5B/c1-12(2,11(15)16-3)10(14)13-9-7-5-4-6-8-9;1-2-3/h4-8H,1-3H3,(H,13,14);2H2,1H3
InChIKeyASLYRXHNCKKEQN-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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methyl 2,2-dimethyl-3-oxo-3-(pyridin-4-ylamino)propanoate
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N'-hydroxy-2,2-dimethyl-N-phenylpropanediamide
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3-methoxy-2,2-dimethyl-N-phenylpropanamide
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ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
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methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
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2-fluoro-2-methyl-N-phenylbutanamide
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N'-(4-bromophenyl)-2,2-dimethyl-N-phenylpropanediamide
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2-methyl-N-phenyl-2-propan-2-yloxypropanamide
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Frequently Asked Questions

What is the IUPAC name of CID 91131464?
The IUPAC name of CID 91131464 (CID 91131464) is not available.
What is the SMILES notation for CID 91131464?
The canonical SMILES for CID 91131464 is COC(=O)C(C)(C)C(=O)Nc1ccccc1.[B]CC.
What is the InChIKey of CID 91131464?
The InChIKey is ASLYRXHNCKKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C2H5B/c1-12(2,11(15)16-3)10(14)13-9-7-5-4-6-8-9;1-2-3/h4-8H,1-3H3,(H,13,14);2H2,1H3.
What are the key properties of CID 91131464?
CID 91131464 has a molecular weight of 261.13 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91131464 is sourced from PubChem (CID 91131464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).