methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate

C13H15NO3 — CID 152900998

IUPACmethyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate
SMILES[C-]#[N+]CC(C)(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO3/c1-13(10-14-2,12(15)16-3)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1,3H3
InChIKeyUFIJIKKZTRLEDZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate

methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate (PubChem CID 152900998) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate
PubChem CID152900998
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate
SMILES[C-]#[N+]CC(C)(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO3/c1-13(10-14-2,12(15)16-3)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1,3H3
InChIKeyUFIJIKKZTRLEDZ-UHFFFAOYSA-N
XLogP2.05
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
CID 134892502
methyl 2,2-dimethyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15042555
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate?
The IUPAC name of methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate (CID 152900998) is methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate?
The canonical SMILES for methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate is [C-]#[N+]CC(C)(OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate?
The InChIKey is UFIJIKKZTRLEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(10-14-2,12(15)16-3)17-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1,3H3.
What are the key properties of methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate?
methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate has a molecular weight of 233.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyano-2-methyl-2-phenylmethoxypropanoate is sourced from PubChem (CID 152900998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).