ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate

C15H15ClN2O5 — CID 170885336

IUPACethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H15ClN2O5/c1-2-22-15(19)12(17)8-10-4-6-14(23-10)9-3-5-11(16)13(7-9)18(20)21/h3-7,12H,2,8,17H2,1H3
InChIKeyDPAYSSJKVXYZBF-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.94
Rot. Bonds6

About ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate

ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate (PubChem CID 170885336) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
PubChem CID170885336
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Nameethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H15ClN2O5/c1-2-22-15(19)12(17)8-10-4-6-14(23-10)9-3-5-11(16)13(7-9)18(20)21/h3-7,12H,2,8,17H2,1H3
InChIKeyDPAYSSJKVXYZBF-UHFFFAOYSA-N
XLogP2.94
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.94
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

1-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-methylmethanamine
CID 107812054
ethyl 2-amino-3-(4-chloro-2-hydroxy-5-nitrophenyl)propanoate
CID 170885720
ethyl 2-[5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924497
ethyl 2-amino-3-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]propanoate
CID 170884863
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
CID 170887197
ethyl 2-amino-3-(6-amino-2,3-dichlorophenyl)propanoate
CID 131698761
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate (CID 170885336) is ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate?
The InChIKey is DPAYSSJKVXYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-2-22-15(19)12(17)8-10-4-6-14(23-10)9-3-5-11(16)13(7-9)18(20)21/h3-7,12H,2,8,17H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate?
ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate has a molecular weight of 338.75 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate is sourced from PubChem (CID 170885336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).