[2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate

C16H16N2O6 — CID 2099057

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCCc1ccccc1
InChIInChI=1S/C16H16N2O6/c19-14(17-10-4-7-12-5-2-1-3-6-12)11-23-16(20)13-8-9-15(24-13)18(21)22/h1-3,5-6,8-9H,4,7,10-11H2,(H,17,19)
InChIKeyOPGRHJPQNRMGMV-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.09
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2099057) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
PubChem CID2099057
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCCc1ccccc1
InChIInChI=1S/C16H16N2O6/c19-14(17-10-4-7-12-5-2-1-3-6-12)11-23-16(20)13-8-9-15(24-13)18(21)22/h1-3,5-6,8-9H,4,7,10-11H2,(H,17,19)
InChIKeyOPGRHJPQNRMGMV-UHFFFAOYSA-N
XLogP2.09
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate 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

(4-Benzylpiperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 726209
N-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2087577
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
[2-(2,6-Dimethylanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2380164
[2-(Cyclohexylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387307
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2387351
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4433217
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 5072871
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794840
2-Furancarboxamide, N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-
CID 3006137
[3-[(Benzylamino)-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-oxopiperidin-1-yl] acetate
CID 154662724

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate (CID 2099057) is [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is OPGRHJPQNRMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-14(17-10-4-7-12-5-2-1-3-6-12)11-23-16(20)13-8-9-15(24-13)18(21)22/h1-3,5-6,8-9H,4,7,10-11H2,(H,17,19).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2099057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).