[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C19H23NO5 — CID 7414866

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C19H23NO5/c1-12-4-2-3-5-16(12)20-18(22)11-25-19(23)8-13-10-24-17-9-14(21)6-7-15(13)17/h6-7,9-10,12,16,21H,2-5,8,11H2,1H3,(H,20,22)/t12-,16+/m0/s1
InChIKeyCNVOSITUQVNUKJ-BLLLJJGKSA-N
MW345.39 g/mol
LogP2.92
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 7414866) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID7414866
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)Cc1coc2cc(O)ccc12
InChIInChI=1S/C19H23NO5/c1-12-4-2-3-5-16(12)20-18(22)11-25-19(23)8-13-10-24-17-9-14(21)6-7-15(13)17/h6-7,9-10,12,16,21H,2-5,8,11H2,1H3,(H,20,22)/t12-,16+/m0/s1
InChIKeyCNVOSITUQVNUKJ-BLLLJJGKSA-N
XLogP2.92
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414871
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525175
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415577
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807175
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8952946
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415531
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8887216
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807088
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414762
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415045

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 7414866) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)Cc1coc2cc(O)ccc12.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is CNVOSITUQVNUKJ-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H23NO5/c1-12-4-2-3-5-16(12)20-18(22)11-25-19(23)8-13-10-24-17-9-14(21)6-7-15(13)17/h6-7,9-10,12,16,21H,2-5,8,11H2,1H3,(H,20,22)/t12-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 345.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7414866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).