methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate

C17H22O3 — CID 168951354

IUPACmethyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1cccc(C23CCC(C(=O)OC)(CC2)CC3)c1
InChIInChI=1S/C17H22O3/c1-19-14-5-3-4-13(12-14)16-6-9-17(10-7-16,11-8-16)15(18)20-2/h3-5,12H,6-11H2,1-2H3/i1D3
InChIKeyIPSVXGMKFZFLHM-FIBGUPNXSA-N
MW277.38 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 168951354) has the molecular formula C17H22O3 and a molecular weight of 277.38 g/mol. Its IUPAC name is methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID168951354
Molecular FormulaC17H22O3
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Namemethyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate
SMILES[2H]C([2H])([2H])Oc1cccc(C23CCC(C(=O)OC)(CC2)CC3)c1
InChIInChI=1S/C17H22O3/c1-19-14-5-3-4-13(12-14)16-6-9-17(10-7-16,11-8-16)15(18)20-2/h3-5,12H,6-11H2,1-2H3/i1D3
InChIKeyIPSVXGMKFZFLHM-FIBGUPNXSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 54036220
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
methyl 3-(3-methoxyphenyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate
CID 79298856
cis-(1R,2R)-1-[3-(trideuteriomethoxy)phenyl]-2-[(trideuteriomethylamino)methyl]cyclohexan-1-ol
CID 59253436
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
1-(3-methoxyphenyl)cyclobutane-1-carbaldehyde
CID 83684685
1-(3-methoxyphenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353654
3-[[1-(3-methoxyphenyl)cyclohexyl]amino]-2-methyl-3-oxopropanoic acid
CID 154870795
N-(2-amino-2-methylpropyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119627481

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate (CID 168951354) is methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate is [2H]C([2H])([2H])Oc1cccc(C23CCC(C(=O)OC)(CC2)CC3)c1.
What is the InChIKey of methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is IPSVXGMKFZFLHM-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H22O3/c1-19-14-5-3-4-13(12-14)16-6-9-17(10-7-16,11-8-16)15(18)20-2/h3-5,12H,6-11H2,1-2H3/i1D3.
What are the key properties of methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 277.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trideuteriomethoxy)phenyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 168951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).