[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C11H13N3O7 — CID 2637595

IUPAC[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H13N3O7/c1-3-12-11(17)13-9(15)6(2)20-10(16)7-4-5-8(21-7)14(18)19/h4-6H,3H2,1-2H3,(H2,12,13,15,17)/t6-/m1/s1
InChIKeyAFNVIMDIDVWNDH-ZCFIWIBFSA-N
MW299.24 g/mol
LogP0.58
Rot. Bonds5

About [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 2637595) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID2637595
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H13N3O7/c1-3-12-11(17)13-9(15)6(2)20-10(16)7-4-5-8(21-7)14(18)19/h4-6H,3H2,1-2H3,(H2,12,13,15,17)/t6-/m1/s1
InChIKeyAFNVIMDIDVWNDH-ZCFIWIBFSA-N
XLogP0.58
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
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[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
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[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454886
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 2637595) is [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is AFNVIMDIDVWNDH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13N3O7/c1-3-12-11(17)13-9(15)6(2)20-10(16)7-4-5-8(21-7)14(18)19/h4-6H,3H2,1-2H3,(H2,12,13,15,17)/t6-/m1/s1.
What are the key properties of [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 299.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2637595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).