[(1R)-1-phenylethyl] 2-oxoacetate

C10H10O3 — CID 54399353

IUPAC[(1R)-1-phenylethyl] 2-oxoacetate
SMILESC[C@@H](OC(=O)C=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1
InChIKeyVMHIDXMFKADBQQ-MRVPVSSYSA-N
MW178.19 g/mol
LogP1.49
Rot. Bonds3

About [(1R)-1-phenylethyl] 2-oxoacetate

[(1R)-1-phenylethyl] 2-oxoacetate (PubChem CID 54399353) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-oxoacetate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-oxoacetate
PubChem CID54399353
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name[(1R)-1-phenylethyl] 2-oxoacetate
SMILESC[C@@H](OC(=O)C=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1
InChIKeyVMHIDXMFKADBQQ-MRVPVSSYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl prop-2-enoate
CID 175321764
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-phenylethyl benzoate
CID 174857426
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
(E)-2-methyl-3-(1-phenylethoxy)prop-2-enal
CID 14668879
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
ethenyl 1-phenylethyl carbonate
CID 11008749
methane;1-phenylethyl butanoate
CID 175131064
bis(1-phenylethyl) 2-methyl-2-prop-1-enylpropanedioate
CID 140996033
1-chloroethyl 1-phenylethyl carbonate
CID 119090813

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-oxoacetate?
The IUPAC name of [(1R)-1-phenylethyl] 2-oxoacetate (CID 54399353) is [(1R)-1-phenylethyl] 2-oxoacetate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-oxoacetate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-oxoacetate is C[C@@H](OC(=O)C=O)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-oxoacetate?
The InChIKey is VMHIDXMFKADBQQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H10O3/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-oxoacetate?
[(1R)-1-phenylethyl] 2-oxoacetate has a molecular weight of 178.19 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-oxoacetate is sourced from PubChem (CID 54399353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).