methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate

C15H16O3 — CID 46220993

IUPACmethyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1[C@H](C)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H16O3/c1-10-12(8-9-13(16)18-2)14(10)15(17)11-6-4-3-5-7-11/h3-10,12,14H,1-2H3/b9-8+/t10-,12?,14+/m0/s1
InChIKeyHSNSPYSGNTWJQU-PDXQFKIZSA-N
MW244.29 g/mol
LogP2.48
Rot. Bonds4

About methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate

methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate (PubChem CID 46220993) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate
PubChem CID46220993
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Namemethyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1[C@H](C)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C15H16O3/c1-10-12(8-9-13(16)18-2)14(10)15(17)11-6-4-3-5-7-11/h3-10,12,14H,1-2H3/b9-8+/t10-,12?,14+/m0/s1
InChIKeyHSNSPYSGNTWJQU-PDXQFKIZSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
methyl (2Z)-5,5-diphenylpenta-2,4-dienoate
CID 92534378
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
methyl (E)-3-[(1R,2S)-2-phenylcyclopropyl]prop-2-enoate
CID 11310192
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 132961918
methyl (E)-3-[(1R)-2,2-difluoro-3-phenylcyclopropyl]prop-2-enoate
CID 134970714
methyl (E)-3-phenylbut-2-enoate
CID 5354835
[(1R,2R,3S)-2-[(1R)-1-hydroxyethyl]-3-methylcyclopropyl]-phenylmethanone
CID 73293861
1-[(1S,2S,3R)-2-benzoyl-3-methylcyclopropyl]propan-2-one
CID 11790611

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate (CID 46220993) is methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate is COC(=O)/C=C/C1[C@H](C)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate?
The InChIKey is HSNSPYSGNTWJQU-PDXQFKIZSA-N. The full InChI is InChI=1S/C15H16O3/c1-10-12(8-9-13(16)18-2)14(10)15(17)11-6-4-3-5-7-11/h3-10,12,14H,1-2H3/b9-8+/t10-,12?,14+/m0/s1.
What are the key properties of methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate?
methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate is sourced from PubChem (CID 46220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).