[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C21H26N2O6 — CID 7552933

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)oc2ccccc12
InChIInChI=1S/C21H26N2O6/c1-13-7-3-5-9-16(13)22-21(26)23-18(24)12-28-20(25)19-15(11-27-2)14-8-4-6-10-17(14)29-19/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H2,22,23,24,26)/t13-,16-/m1/s1
InChIKeyFSERXYITCBXBPT-CZUORRHYSA-N
MW402.45 g/mol
LogP3.14
Rot. Bonds6

About [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7552933) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7552933
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)oc2ccccc12
InChIInChI=1S/C21H26N2O6/c1-13-7-3-5-9-16(13)22-21(26)23-18(24)12-28-20(25)19-15(11-27-2)14-8-4-6-10-17(14)29-19/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H2,22,23,24,26)/t13-,16-/m1/s1
InChIKeyFSERXYITCBXBPT-CZUORRHYSA-N
XLogP3.14
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551070
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 9204253
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551433
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194099
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] naphthalene-1-carboxylate
CID 8707372
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078263
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55525295
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956597

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7552933) is [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)NC(=O)N[C@@H]2CCCC[C@H]2C)oc2ccccc12.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is FSERXYITCBXBPT-CZUORRHYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-13-7-3-5-9-16(13)22-21(26)23-18(24)12-28-20(25)19-15(11-27-2)14-8-4-6-10-17(14)29-19/h4,6,8,10,13,16H,3,5,7,9,11-12H2,1-2H3,(H2,22,23,24,26)/t13-,16-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7552933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).