methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate

C13H14O3 — CID 101155586

IUPACmethyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
SMILESCOC(=O)CC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C13H14O3/c1-16-13(15)8-12(14)11-7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyHXSYDSSRYMMUKB-WDEREUQCSA-N
MW218.25 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate

methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate (PubChem CID 101155586) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
PubChem CID101155586
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
SMILESCOC(=O)CC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C13H14O3/c1-16-13(15)8-12(14)11-7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyHXSYDSSRYMMUKB-WDEREUQCSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
2-[(2-methylpropan-2-yl)oxy]-1-(2-phenylcyclopropyl)ethanone
CID 105134784
2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
3-(methylamino)-1-(2-phenylcyclopropyl)propan-1-one
CID 116561052
methyl 2-[ethyl-(2-phenylcyclopropanecarbonyl)amino]acetate
CID 78971313
N-methoxy-2-phenylcyclopropane-1-carboxamide
CID 72524749
2-(tert-butylamino)-1-(2-phenylcyclopropyl)ethanone
CID 116588801
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
3-dimethoxyphosphoryl-1-[(1S,2S)-2-phenylcyclopropyl]propan-1-one
CID 10708009
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
methyl 3-[ethyl-(2-phenylcyclopropanecarbonyl)amino]propanoate
CID 78971411
2,2-dimethoxy-1-(2-phenylcyclopropyl)ethanone
CID 116517110

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate?
The IUPAC name of methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate (CID 101155586) is methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate is COC(=O)CC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate?
The InChIKey is HXSYDSSRYMMUKB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13(15)8-12(14)11-7-10(11)9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate?
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate has a molecular weight of 218.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate is sourced from PubChem (CID 101155586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).