[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate

C15H17ClN2O5 — CID 7765022

IUPAC[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H17ClN2O5/c1-10(14(19)17-7-3-2-4-8-17)23-15(20)11-5-6-12(16)13(9-11)18(21)22/h5-6,9-10H,2-4,7-8H2,1H3/t10-/m1/s1
InChIKeyXSGDGHQPARMUEJ-SNVBAGLBSA-N
MW340.76 g/mol
LogP2.81
Rot. Bonds4

About [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate

[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 7765022) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID7765022
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H17ClN2O5/c1-10(14(19)17-7-3-2-4-8-17)23-15(20)11-5-6-12(16)13(9-11)18(21)22/h5-6,9-10H,2-4,7-8H2,1H3/t10-/m1/s1
InChIKeyXSGDGHQPARMUEJ-SNVBAGLBSA-N
XLogP2.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
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CID 7765003
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764934
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55313957

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate (CID 7765022) is [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCCC1.
What is the InChIKey of [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is XSGDGHQPARMUEJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c1-10(14(19)17-7-3-2-4-8-17)23-15(20)11-5-6-12(16)13(9-11)18(21)22/h5-6,9-10H,2-4,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate?
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 340.76 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 7765022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).