ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate

C10H12N2O6 — CID 53321179

IUPACethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H12N2O6/c1-3-17-10(14)6(2)11-9(13)7-4-5-8(18-7)12(15)16/h4-6H,3H2,1-2H3,(H,11,13)/t6-/m0/s1
InChIKeyVPWFJFIDMVFSLG-LURJTMIESA-N
MW256.21 g/mol
LogP0.87
Rot. Bonds5

About ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate

ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate (PubChem CID 53321179) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
PubChem CID53321179
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Nameethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H12N2O6/c1-3-17-10(14)6(2)11-9(13)7-4-5-8(18-7)12(15)16/h4-6H,3H2,1-2H3,(H,11,13)/t6-/m0/s1
InChIKeyVPWFJFIDMVFSLG-LURJTMIESA-N
XLogP0.87
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.87
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'}

Analyze ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-5-nitrofuran-2-carboxamide
CID 774010
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 694001
N-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
(Hexahydro-1H-azepin-1-yl)(5-nitro-2-furanyl)methanone
CID 2435526
(2-Ethyl-piperidin-1-yl)-(5-nitro-furan-2-yl)-methanone
CID 2836735
(3-Methylpiperidin-1-yl)-(5-nitrofuran-2-yl)methanone
CID 2843374
5-nitro-N-[3-(trifluoromethyl)cyclohexyl]furan-2-carboxamide
CID 4178147
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-nitrofuran-2-carboxamide
CID 4315153
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate (CID 53321179) is ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
The InChIKey is VPWFJFIDMVFSLG-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N2O6/c1-3-17-10(14)6(2)11-9(13)7-4-5-8(18-7)12(15)16/h4-6H,3H2,1-2H3,(H,11,13)/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate?
ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate has a molecular weight of 256.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 53321179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).