[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

C22H22N2O5 — CID 8806417

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)oc2c1ccc1ccccc12
InChIInChI=1S/C22H22N2O5/c1-13-16-9-8-14-5-2-3-7-17(14)20(16)29-19(13)22(27)28-12-18(25)24-10-4-6-15(11-24)21(23)26/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H2,23,26)/t15-/m0/s1
InChIKeyQMOXUAPDTORWPO-HNNXBMFYSA-N
MW394.43 g/mol
LogP2.78
Rot. Bonds4

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 8806417) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID8806417
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)oc2c1ccc1ccccc12
InChIInChI=1S/C22H22N2O5/c1-13-16-9-8-14-5-2-3-7-17(14)20(16)29-19(13)22(27)28-12-18(25)24-10-4-6-15(11-24)21(23)26/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H2,23,26)/t15-/m0/s1
InChIKeyQMOXUAPDTORWPO-HNNXBMFYSA-N
XLogP2.78
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229141
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202588
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 9202589
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201584
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 5041411
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 9335249
[2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 2469247
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202965
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579318
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336636
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567524

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 8806417) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)oc2c1ccc1ccccc12.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is QMOXUAPDTORWPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-16-9-8-14-5-2-3-7-17(14)20(16)29-19(13)22(27)28-12-18(25)24-10-4-6-15(11-24)21(23)26/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H2,23,26)/t15-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 8806417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).