[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H27NO4 — CID 7251900

IUPAC[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)O[C@H](C)C(=O)NC3CCCCC3)c2cc1C
InChIInChI=1S/C21H27NO4/c1-13-9-18-16(12-25-19(18)10-14(13)2)11-20(23)26-15(3)21(24)22-17-7-5-4-6-8-17/h9-10,12,15,17H,4-8,11H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyZZDLUUVSXPNYHK-OAHLLOKOSA-N
MW357.45 g/mol
LogP3.97
Rot. Bonds5

About [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7251900) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7251900
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)O[C@H](C)C(=O)NC3CCCCC3)c2cc1C
InChIInChI=1S/C21H27NO4/c1-13-9-18-16(12-25-19(18)10-14(13)2)11-20(23)26-15(3)21(24)22-17-7-5-4-6-8-17/h9-10,12,15,17H,4-8,11H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyZZDLUUVSXPNYHK-OAHLLOKOSA-N
XLogP3.97
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023293
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8737660
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741072
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46624282
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251864
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617827
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251757
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 43032148
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251859
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8737771
N-(4-aminocyclohexyl)-2-(5,6-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119474919

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7251900) is [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)O[C@H](C)C(=O)NC3CCCCC3)c2cc1C.
What is the InChIKey of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is ZZDLUUVSXPNYHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-9-18-16(12-25-19(18)10-14(13)2)11-20(23)26-15(3)21(24)22-17-7-5-4-6-8-17/h9-10,12,15,17H,4-8,11H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 357.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7251900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).