[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate

C15H20N2O6 — CID 7769987

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
SMILESCCC[C@@H](C)NC(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6/c1-3-4-11(2)16-14(18)9-23-15(19)10-22-13-7-5-12(6-8-13)17(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18)/t11-/m1/s1
InChIKeyJRIRKVSXNBWYLV-LLVKDONJSA-N
MW324.33 g/mol
LogP1.82
Rot. Bonds9

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate (PubChem CID 7769987) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
PubChem CID7769987
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
SMILESCCC[C@@H](C)NC(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6/c1-3-4-11(2)16-14(18)9-23-15(19)10-22-13-7-5-12(6-8-13)17(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18)/t11-/m1/s1
InChIKeyJRIRKVSXNBWYLV-LLVKDONJSA-N
XLogP1.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.82
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-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
N-(2-methyl-4-oxopentan-3-yl)-2-(4-nitrophenoxy)acetamide
CID 60708304
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-(4-nitrophenoxy)acetamide
CID 55849368
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 9457877
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate (CID 7769987) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate is CCC[C@@H](C)NC(=O)COC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
The InChIKey is JRIRKVSXNBWYLV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-3-4-11(2)16-14(18)9-23-15(19)10-22-13-7-5-12(6-8-13)17(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate has a molecular weight of 324.33 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7769987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).