[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C15H15F3O3 — CID 10447502

IUPAC[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1C[C@@H]1COC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3O3/c1-10-8-11(10)9-21-13(19)14(20-2,15(16,17)18)12-6-4-3-5-7-12/h3-7,11H,1,8-9H2,2H3/t11-,14?/m1/s1
InChIKeyMJGVLEGPLABRED-YNODCEANSA-N
MW300.28 g/mol
LogP3.21
Rot. Bonds5

About [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10447502) has the molecular formula C15H15F3O3 and a molecular weight of 300.28 g/mol. Its IUPAC name is [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10447502
Molecular FormulaC15H15F3O3
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C1C[C@@H]1COC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H15F3O3/c1-10-8-11(10)9-21-13(19)14(20-2,15(16,17)18)12-6-4-3-5-7-12/h3-7,11H,1,8-9H2,2H3/t11-,14?/m1/s1
InChIKeyMJGVLEGPLABRED-YNODCEANSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-phenylglycidate
CID 8469
Ethyl 3-methyl-3-phenylglycidate
CID 6501
Methoxyphenylacetic acid
CID 107202
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
METHYL beta-PHENYLGLYCIDATE
CID 86834
Ethoxydiphenylacetic acid
CID 24119
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Mosher's acid
CID 86531
methyl (2S,3S)-3-phenyloxirane-2-carboxylate
CID 146578
Diphenylmethoxyacetic acid
CID 30620
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10447502) is [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C1C[C@@H]1COC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is MJGVLEGPLABRED-YNODCEANSA-N. The full InChI is InChI=1S/C15H15F3O3/c1-10-8-11(10)9-21-13(19)14(20-2,15(16,17)18)12-6-4-3-5-7-12/h3-7,11H,1,8-9H2,2H3/t11-,14?/m1/s1.
What are the key properties of [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 300.28 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10447502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).