1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate

C19H31NO4 — CID 155075741

IUPAC1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCOC(=O)C12CCC(C(=O)OC(C)(C)C3CCNCC3)(CC1)CC2
InChIInChI=1S/C19H31NO4/c1-17(2,14-4-12-20-13-5-14)24-16(22)19-9-6-18(7-10-19,8-11-19)15(21)23-3/h14,20H,4-13H2,1-3H3
InChIKeyFNELGBBMIGLWDH-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.82
Rot. Bonds4

About 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate

1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate (PubChem CID 155075741) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
PubChem CID155075741
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCOC(=O)C12CCC(C(=O)OC(C)(C)C3CCNCC3)(CC1)CC2
InChIInChI=1S/C19H31NO4/c1-17(2,14-4-12-20-13-5-14)24-16(22)19-9-6-18(7-10-19,8-11-19)15(21)23-3/h14,20H,4-13H2,1-3H3
InChIKeyFNELGBBMIGLWDH-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate (CID 155075741) is 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate is COC(=O)C12CCC(C(=O)OC(C)(C)C3CCNCC3)(CC1)CC2.
What is the InChIKey of 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
The InChIKey is FNELGBBMIGLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-17(2,14-4-12-20-13-5-14)24-16(22)19-9-6-18(7-10-19,8-11-19)15(21)23-3/h14,20H,4-13H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate?
1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate has a molecular weight of 337.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-piperidin-4-ylpropan-2-yl) bicyclo[2.2.2]octane-1,4-dicarboxylate is sourced from PubChem (CID 155075741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).