[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

C20H23N3O5S — CID 7835530

IUPAC[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccs1
InChIInChI=1S/C20H23N3O5S/c1-14(18-7-4-12-29-18)21-19(24)13-28-20(25)15-8-10-22(11-9-15)16-5-2-3-6-17(16)23(26)27/h2-7,12,14-15H,8-11,13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyKEHMCQPTKRZXSO-CQSZACIVSA-N
MW417.49 g/mol
LogP3.29
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 7835530) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID7835530
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccs1
InChIInChI=1S/C20H23N3O5S/c1-14(18-7-4-12-29-18)21-19(24)13-28-20(25)15-8-10-22(11-9-15)16-5-2-3-6-17(16)23(26)27/h2-7,12,14-15H,8-11,13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyKEHMCQPTKRZXSO-CQSZACIVSA-N
XLogP3.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
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'}

Analyze [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378846
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 31660979
(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835485
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 29313766
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
ethyl 1-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]piperidine-4-carboxylate
CID 42884527
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 7835530) is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is C[C@@H](NC(=O)COC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is KEHMCQPTKRZXSO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14(18-7-4-12-29-18)21-19(24)13-28-20(25)15-8-10-22(11-9-15)16-5-2-3-6-17(16)23(26)27/h2-7,12,14-15H,8-11,13H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate?
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 7835530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).