[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C22H24N4O6 — CID 30016751

IUPAC[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O6/c1-15(20(27)23-18-7-9-19(10-8-18)26(30)31)32-21(28)16-11-13-25(14-12-16)22(29)24-17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,23,27)(H,24,29)/t15-/m1/s1
InChIKeyILMRLCQIZDKMAJ-OAHLLOKOSA-N
MW440.46 g/mol
LogP3.41
Rot. Bonds6

About [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 30016751) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID30016751
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O6/c1-15(20(27)23-18-7-9-19(10-8-18)26(30)31)32-21(28)16-11-13-25(14-12-16)22(29)24-17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,23,27)(H,24,29)/t15-/m1/s1
InChIKeyILMRLCQIZDKMAJ-OAHLLOKOSA-N
XLogP3.41
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
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-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[1-(4-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962258
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 31856768
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
4-benzoyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134049478
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 8888135
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30803642
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 30016751) is [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is ILMRLCQIZDKMAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-15(20(27)23-18-7-9-19(10-8-18)26(30)31)32-21(28)16-11-13-25(14-12-16)22(29)24-17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,23,27)(H,24,29)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 30016751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).