[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C17H18N2O6 — CID 9454789

IUPAC[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H18N2O6/c1-3-12-4-6-13(7-5-12)11(2)18-15(20)10-24-17(21)14-8-9-16(25-14)19(22)23/h4-9,11H,3,10H2,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyYKIGETXIDRUVPW-LLVKDONJSA-N
MW346.34 g/mol
LogP2.78
Rot. Bonds7

About [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 9454789) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID9454789
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C17H18N2O6/c1-3-12-4-6-13(7-5-12)11(2)18-15(20)10-24-17(21)14-8-9-16(25-14)19(22)23/h4-9,11H,3,10H2,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyYKIGETXIDRUVPW-LLVKDONJSA-N
XLogP2.78
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 8859886
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 9454982
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752008
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 55460100
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 46790248
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 50929506

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 9454789) is [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is CCc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is YKIGETXIDRUVPW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-3-12-4-6-13(7-5-12)11(2)18-15(20)10-24-17(21)14-8-9-16(25-14)19(22)23/h4-9,11H,3,10H2,1-2H3,(H,18,20)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).