[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate

C22H25NO5 — CID 7727812

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
SMILESCC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1
InChIInChI=1S/C22H25NO5/c1-14-5-3-4-6-18(14)23-21(25)13-27-22(26)20-12-11-19(28-20)17-9-7-16(8-10-17)15(2)24/h7-12,14,18H,3-6,13H2,1-2H3,(H,23,25)/t14-,18+/m1/s1
InChIKeyCMFYXEHFAUAIQR-KDOFPFPSSA-N
MW383.44 g/mol
LogP4.00
Rot. Bonds6

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate (PubChem CID 7727812) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
PubChem CID7727812
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
SMILESCC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1
InChIInChI=1S/C22H25NO5/c1-14-5-3-4-6-18(14)23-21(25)13-27-22(26)20-12-11-19(28-20)17-9-7-16(8-10-17)15(2)24/h7-12,14,18H,3-6,13H2,1-2H3,(H,23,25)/t14-,18+/m1/s1
InChIKeyCMFYXEHFAUAIQR-KDOFPFPSSA-N
XLogP4.00
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8565759
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373637
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727726
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 11918315
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385721
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 11923548

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate (CID 7727812) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate is CC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N[C@H]3CCCC[C@H]3C)o2)cc1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
The InChIKey is CMFYXEHFAUAIQR-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-5-3-4-6-18(14)23-21(25)13-27-22(26)20-12-11-19(28-20)17-9-7-16(8-10-17)15(2)24/h7-12,14,18H,3-6,13H2,1-2H3,(H,23,25)/t14-,18+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate is sourced from PubChem (CID 7727812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).