[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate

C19H19N3O6 — CID 7227757

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19N3O6/c1-13(14-5-3-2-4-6-14)11-18(24)28-12-17(23)20-21-19(25)15-7-9-16(10-8-15)22(26)27/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,25)/t13-/m0/s1
InChIKeyYEEOJQAVMRVLRK-ZDUSSCGKSA-N
MW385.38 g/mol
LogP2.09
Rot. Bonds7

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate (PubChem CID 7227757) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate
PubChem CID7227757
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H19N3O6/c1-13(14-5-3-2-4-6-14)11-18(24)28-12-17(23)20-21-19(25)15-7-9-16(10-8-15)22(26)27/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,25)/t13-/m0/s1
InChIKeyYEEOJQAVMRVLRK-ZDUSSCGKSA-N
XLogP2.09
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903726
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842173
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
4-fluoro-N'-(3-phenylbutanoyl)benzohydrazide
CID 4791204
4-nitro-N-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]benzamide
CID 9301414
4-nitro-N-[3-oxo-3-(2-phenylpropylamino)propyl]benzamide
CID 18159360
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954475

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate (CID 7227757) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate is C[C@@H](CC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate?
The InChIKey is YEEOJQAVMRVLRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-13(14-5-3-2-4-6-14)11-18(24)28-12-17(23)20-21-19(25)15-7-9-16(10-8-15)22(26)27/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,25)/t13-/m0/s1.
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate has a molecular weight of 385.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).