[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C17H21N3O6 — CID 46790063

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C17H21N3O6/c1-11(2)17(4,10-18)19-16(22)12(3)26-15(21)9-25-14-8-6-5-7-13(14)20(23)24/h5-8,11-12H,9H2,1-4H3,(H,19,22)
InChIKeyVTPIMSSVOCXLFE-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.96
Rot. Bonds8

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 46790063) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID46790063
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C17H21N3O6/c1-11(2)17(4,10-18)19-16(22)12(3)26-15(21)9-25-14-8-6-5-7-13(14)20(23)24/h5-8,11-12H,9H2,1-4H3,(H,19,22)
InChIKeyVTPIMSSVOCXLFE-UHFFFAOYSA-N
XLogP1.96
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2-cyanophenoxy)acetamide
CID 2651244
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 46790063) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is VTPIMSSVOCXLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-11(2)17(4,10-18)19-16(22)12(3)26-15(21)9-25-14-8-6-5-7-13(14)20(23)24/h5-8,11-12H,9H2,1-4H3,(H,19,22).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 363.37 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 46790063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).