ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate

C18H22O4 — CID 58572452

IUPACethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1[C@H](OC[C@H]1CO1)C1CC1
InChIInChI=1S/C18H22O4/c1-2-20-17(19)10-9-13-5-3-4-6-16(13)18(14-7-8-14)22-12-15-11-21-15/h3-6,9-10,14-15,18H,2,7-8,11-12H2,1H3/b10-9+/t15-,18-/m1/s1
InChIKeyADYIIRMYVYTKLE-NKUAOLACSA-N
MW302.37 g/mol
LogP3.13
Rot. Bonds8

About ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate (PubChem CID 58572452) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
PubChem CID58572452
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1[C@H](OC[C@H]1CO1)C1CC1
InChIInChI=1S/C18H22O4/c1-2-20-17(19)10-9-13-5-3-4-6-16(13)18(14-7-8-14)22-12-15-11-21-15/h3-6,9-10,14-15,18H,2,7-8,11-12H2,1H3/b10-9+/t15-,18-/m1/s1
InChIKeyADYIIRMYVYTKLE-NKUAOLACSA-N
XLogP3.13
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 58572657
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl (E)-3-[4-ethoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 89046318
ethyl (E)-3-[5-methoxy-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88892449
ethyl 3-[2-fluoro-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenyl]prop-2-enoate
CID 123653115
ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
CID 58580925
ethyl 3-[4-fluoro-5-methyl-2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]propyl]phenyl]prop-2-enoate
CID 123854277
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 87393641
ethyl 3-[2-[(R)-cyclopropyl-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]methyl]phenyl]prop-2-enoate
CID 123387646
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 58572394
ethyl (E)-3-[2-[(1R)-1-(oxiren-2-ylmethoxy)propyl]phenyl]prop-2-enoate
CID 163435412
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate (CID 58572452) is ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1[C@H](OC[C@H]1CO1)C1CC1.
What is the InChIKey of ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate?
The InChIKey is ADYIIRMYVYTKLE-NKUAOLACSA-N. The full InChI is InChI=1S/C18H22O4/c1-2-20-17(19)10-9-13-5-3-4-6-16(13)18(14-7-8-14)22-12-15-11-21-15/h3-6,9-10,14-15,18H,2,7-8,11-12H2,1H3/b10-9+/t15-,18-/m1/s1.
What are the key properties of ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate has a molecular weight of 302.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(R)-cyclopropyl-[[(2R)-oxiran-2-yl]methoxy]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58572452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).