methyl 2-deuterio-2-phenylpropanoate

C10H12O2 — CID 11984149

IUPACmethyl 2-deuterio-2-phenylpropanoate
SMILES[2H]C(C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/i8D
InChIKeyDZIQUZJSNSZOCH-BNEYPBHNSA-N
MW165.21 g/mol
LogP1.96
Rot. Bonds2

About methyl 2-deuterio-2-phenylpropanoate

methyl 2-deuterio-2-phenylpropanoate (PubChem CID 11984149) has the molecular formula C10H12O2 and a molecular weight of 165.21 g/mol. Its IUPAC name is methyl 2-deuterio-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-deuterio-2-phenylpropanoate
PubChem CID11984149
Molecular FormulaC10H12O2
Molecular Weight165.21 g/mol
Exact Mass165.09
IUPAC Namemethyl 2-deuterio-2-phenylpropanoate
SMILES[2H]C(C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/i8D
InChIKeyDZIQUZJSNSZOCH-BNEYPBHNSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539

Frequently Asked Questions

What is the IUPAC name of methyl 2-deuterio-2-phenylpropanoate?
The IUPAC name of methyl 2-deuterio-2-phenylpropanoate (CID 11984149) is methyl 2-deuterio-2-phenylpropanoate.
What is the SMILES notation for methyl 2-deuterio-2-phenylpropanoate?
The canonical SMILES for methyl 2-deuterio-2-phenylpropanoate is [2H]C(C)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-deuterio-2-phenylpropanoate?
The InChIKey is DZIQUZJSNSZOCH-BNEYPBHNSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/i8D.
What are the key properties of methyl 2-deuterio-2-phenylpropanoate?
methyl 2-deuterio-2-phenylpropanoate has a molecular weight of 165.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-deuterio-2-phenylpropanoate is sourced from PubChem (CID 11984149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).