[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C24H25NO5 — CID 7542257

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)C1
InChIInChI=1S/C24H25NO5/c1-17-8-7-13-25(14-17)22(26)16-29-24(27)23-20(15-28-18-9-3-2-4-10-18)19-11-5-6-12-21(19)30-23/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1
InChIKeyIUFRLYHNEGIJTH-KRWDZBQOSA-N
MW407.47 g/mol
LogP4.43
Rot. Bonds6

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7542257) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7542257
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)C1
InChIInChI=1S/C24H25NO5/c1-17-8-7-13-25(14-17)22(26)16-29-24(27)23-20(15-28-18-9-3-2-4-10-18)19-11-5-6-12-21(19)30-23/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1
InChIKeyIUFRLYHNEGIJTH-KRWDZBQOSA-N
XLogP4.43
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552974
[3-(phenoxymethyl)-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 35809417
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961238
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078263
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7904011
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8010882
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925634
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 17409284

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 7542257) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is IUFRLYHNEGIJTH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25NO5/c1-17-8-7-13-25(14-17)22(26)16-29-24(27)23-20(15-28-18-9-3-2-4-10-18)19-11-5-6-12-21(19)30-23/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7542257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).