[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate

C19H27N3O5 — CID 18073992

IUPAC[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O5/c1-3-7-14(2)20-18(23)13-27-19(24)15-8-9-16(17(12-15)22(25)26)21-10-5-4-6-11-21/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,20,23)
InChIKeyJSJQCTFGRZONTQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.05
Rot. Bonds8

About [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 18073992) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID18073992
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESCCCC(C)NC(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O5/c1-3-7-14(2)20-18(23)13-27-19(24)15-8-9-16(17(12-15)22(25)26)21-10-5-4-6-11-21/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,20,23)
InChIKeyJSJQCTFGRZONTQ-UHFFFAOYSA-N
XLogP3.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.05
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-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014066
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378846
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7857955
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 18073992) is [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate is CCCC(C)NC(=O)COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is JSJQCTFGRZONTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-3-7-14(2)20-18(23)13-27-19(24)15-8-9-16(17(12-15)22(25)26)21-10-5-4-6-11-21/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H,20,23).
What are the key properties of [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 377.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-2-ylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 18073992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).