(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate

C20H22N2O5S — CID 7835485

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(CCCOC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccs1
InChIInChI=1S/C20H22N2O5S/c23-18(19-8-4-14-28-19)7-3-13-27-20(24)15-9-11-21(12-10-15)16-5-1-2-6-17(16)22(25)26/h1-2,4-6,8,14-15H,3,7,9-13H2
InChIKeyJYBRULLPMFPYAG-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.08
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate

(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 7835485) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID7835485
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESO=C(CCCOC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccs1
InChIInChI=1S/C20H22N2O5S/c23-18(19-8-4-14-28-19)7-3-13-27-20(24)15-9-11-21(12-10-15)16-5-1-2-6-17(16)22(25)26/h1-2,4-6,8,14-15H,3,7,9-13H2
InChIKeyJYBRULLPMFPYAG-UHFFFAOYSA-N
XLogP4.08
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835530
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42985326
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31803031
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 7835485) is (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate is O=C(CCCOC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is JYBRULLPMFPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-18(19-8-4-14-28-19)7-3-13-27-20(24)15-9-11-21(12-10-15)16-5-1-2-6-17(16)22(25)26/h1-2,4-6,8,14-15H,3,7,9-13H2.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate?
(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 7835485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).