(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate

C21H23N3O5 — CID 7878859

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C21H23N3O5/c25-20(23-11-5-2-6-12-23)15-29-21(26)18-13-17(24(27)28)9-10-19(18)22-14-16-7-3-1-4-8-16/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2
InChIKeyBHMHWEUXMQPAGJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.38
Rot. Bonds7

About (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate

(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate (PubChem CID 7878859) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
PubChem CID7878859
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C21H23N3O5/c25-20(23-11-5-2-6-12-23)15-29-21(26)18-13-17(24(27)28)9-10-19(18)22-14-16-7-3-1-4-8-16/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2
InChIKeyBHMHWEUXMQPAGJ-UHFFFAOYSA-N
XLogP3.38
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7761524
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989931

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate (CID 7878859) is (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate is O=C(OCC(=O)N1CCCCC1)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is BHMHWEUXMQPAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20(23-11-5-2-6-12-23)15-29-21(26)18-13-17(24(27)28)9-10-19(18)22-14-16-7-3-1-4-8-16/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate?
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 7878859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).