ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate

C20H18N2O6 — CID 9367811

IUPACethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-3-27-20(24)15-8-14(9-16(10-15)22(25)26)19(23)21-12(2)18-11-13-6-4-5-7-17(13)28-18/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m1/s1
InChIKeyNYQLASWIMPZDPA-GFCCVEGCSA-N
MW382.37 g/mol
LogP4.01
Rot. Bonds6

About ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate (PubChem CID 9367811) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
PubChem CID9367811
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Nameethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-3-27-20(24)15-8-14(9-16(10-15)22(25)26)19(23)21-12(2)18-11-13-6-4-5-7-17(13)28-18/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m1/s1
InChIKeyNYQLASWIMPZDPA-GFCCVEGCSA-N
XLogP4.01
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.01
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

ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 17493309
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 9366048
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
methyl 4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]benzoate
CID 9367253
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-nitrophenyl)acetamide
CID 9366397
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
CID 9189690

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate (CID 9367811) is ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is NYQLASWIMPZDPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-3-27-20(24)15-8-14(9-16(10-15)22(25)26)19(23)21-12(2)18-11-13-6-4-5-7-17(13)28-18/h4-12H,3H2,1-2H3,(H,21,23)/t12-/m1/s1.
What are the key properties of ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 382.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9367811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).