1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate

C17H20O3 — CID 67127401

IUPAC1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate
SMILESCOC(=Cc1ccccc1)C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C17H20O3/c1-19-15(11-13-5-3-2-4-6-13)16(18)20-17-9-7-14(12-17)8-10-17/h2-6,11,14H,7-10,12H2,1H3
InChIKeyUJJVWLBJNDUSIU-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.55
Rot. Bonds4

About 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate

1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate (PubChem CID 67127401) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate
PubChem CID67127401
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate
SMILESCOC(=Cc1ccccc1)C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C17H20O3/c1-19-15(11-13-5-3-2-4-6-13)16(18)20-17-9-7-14(12-17)8-10-17/h2-6,11,14H,7-10,12H2,1H3
InChIKeyUJJVWLBJNDUSIU-UHFFFAOYSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
CID 159805914
CID 159805914
europium;tris(2-methoxy-3-phenylprop-2-enoic acid)
CID 169448208
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
(2-methylphenyl) 2-methoxy-3-phenylprop-2-enoate
CID 171485584
1-(1-phenylprop-1-en-2-yloxy)adamantane
CID 69415188
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
1-bicyclo[2.2.1]heptanyl N-(1-bicyclo[2.2.1]heptanyloxycarbonyl)carbamate
CID 68502130
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
1-(4-aminophenyl)-2-methoxy-3-phenylprop-2-en-1-one
CID 154349590
[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
CID 134873004
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate (CID 67127401) is 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate is COC(=Cc1ccccc1)C(=O)OC12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate?
The InChIKey is UJJVWLBJNDUSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-19-15(11-13-5-3-2-4-6-13)16(18)20-17-9-7-14(12-17)8-10-17/h2-6,11,14H,7-10,12H2,1H3.
What are the key properties of 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate?
1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate has a molecular weight of 272.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl 2-methoxy-3-phenylprop-2-enoate is sourced from PubChem (CID 67127401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).