(1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate

C19H19NO3 — CID 13023975

IUPAC(1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate
SMILESCC(C)(C)C(N=C=O)(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-18(2,3)19(20-14-21,16-12-8-5-9-13-16)23-17(22)15-10-6-4-7-11-15/h4-13H,1-3H3
InChIKeyRPJXPYZEIDJVOB-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.08
Rot. Bonds4

About (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate

(1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate (PubChem CID 13023975) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate.

Molecular Properties

Compound Name(1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate
PubChem CID13023975
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate
SMILESCC(C)(C)C(N=C=O)(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-18(2,3)19(20-14-21,16-12-8-5-9-13-16)23-17(22)15-10-6-4-7-11-15/h4-13H,1-3H3
InChIKeyRPJXPYZEIDJVOB-UHFFFAOYSA-N
XLogP4.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate?
The IUPAC name of (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate (CID 13023975) is (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate.
What is the SMILES notation for (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate?
The canonical SMILES for (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate is CC(C)(C)C(N=C=O)(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate?
The InChIKey is RPJXPYZEIDJVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-18(2,3)19(20-14-21,16-12-8-5-9-13-16)23-17(22)15-10-6-4-7-11-15/h4-13H,1-3H3.
What are the key properties of (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate?
(1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate has a molecular weight of 309.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-2,2-dimethyl-1-phenylpropyl) benzoate is sourced from PubChem (CID 13023975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).