[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate

C17H22O2 — CID 144950296

IUPAC[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@@]1(C)[C@H]([C@@H](C)c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H22O2/c1-5-15(18)19-11-17(4)13(3)16(17)12(2)14-9-7-6-8-10-14/h5-10,12-13,16H,1,11H2,2-4H3/t12-,13-,16+,17+/m0/s1
InChIKeyQYVYJLGXUCKSBQ-WRFANHODSA-N
MW258.36 g/mol
LogP3.79
Rot. Bonds5

About [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate

[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate (PubChem CID 144950296) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate
PubChem CID144950296
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate
SMILESC=CC(=O)OC[C@@]1(C)[C@H]([C@@H](C)c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H22O2/c1-5-15(18)19-11-17(4)13(3)16(17)12(2)14-9-7-6-8-10-14/h5-10,12-13,16H,1,11H2,2-4H3/t12-,13-,16+,17+/m0/s1
InChIKeyQYVYJLGXUCKSBQ-WRFANHODSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R)-1,2-dimethyl-3-[(1S)-1-phenylethyl]cyclopropyl]methanol
CID 126633580
1-phenylethyl prop-2-enoate
CID 175321764
dimethyl-(1-phenylethyl)-(2-prop-2-enoyloxyethyl)azanium
CID 23288489
[(1R)-1-[2-methyl-2-(3-methylbut-1-en-2-yloxymethyl)cyclopropyl]ethyl]benzene
CID 126633442
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
[2-phenyl-3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 154021206
[2-phenyl-2-(4-phenylphenoxy)ethyl] prop-2-enoate
CID 150733886
CID 174996513
CID 174996513
2-(2-propan-2-ylphenyl)ethyl prop-2-enoate
CID 91061746
(Z)-but-2-enedioic acid;2-hydroxypropyl prop-2-enoate;styrene
CID 159660578
2,2-diphenylethyl prop-2-enoate;prop-2-enoxymethyl prop-2-enoate
CID 175934339

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate?
The IUPAC name of [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate (CID 144950296) is [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate.
What is the SMILES notation for [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate?
The canonical SMILES for [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate is C=CC(=O)OC[C@@]1(C)[C@H]([C@@H](C)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate?
The InChIKey is QYVYJLGXUCKSBQ-WRFANHODSA-N. The full InChI is InChI=1S/C17H22O2/c1-5-15(18)19-11-17(4)13(3)16(17)12(2)14-9-7-6-8-10-14/h5-10,12-13,16H,1,11H2,2-4H3/t12-,13-,16+,17+/m0/s1.
What are the key properties of [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate?
[(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-1,2-dimethyl-3-[(1R)-1-phenylethyl]cyclopropyl]methyl prop-2-enoate is sourced from PubChem (CID 144950296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).