[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate

C16H22N2O4 — CID 118443387

IUPAC[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)OC(C)=O)[C@@H](C)/C=N/Nc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-11(10-17-18-15-8-6-5-7-9-15)16(22-14(4)20)12(2)21-13(3)19/h5-12,16,18H,1-4H3/b17-10+/t11-,12-,16+/m0/s1
InChIKeyVKRPAYHQPKZAGF-FVWQPFPFSA-N
MW306.36 g/mol
LogP2.60
Rot. Bonds7

About [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate

[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate (PubChem CID 118443387) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate
PubChem CID118443387
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)OC(C)=O)[C@@H](C)/C=N/Nc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-11(10-17-18-15-8-6-5-7-9-15)16(22-14(4)20)12(2)21-13(3)19/h5-12,16,18H,1-4H3/b17-10+/t11-,12-,16+/m0/s1
InChIKeyVKRPAYHQPKZAGF-FVWQPFPFSA-N
XLogP2.60
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(3,4-diacetyloxy-5-phenyldiazenylpentan-2-yl) acetate
CID 91534364
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[2,3-diacetyloxy-4,5-bis(phenylhydrazinylidene)pentyl] acetate
CID 6399146
(1-acetyloxy-2-anilino-2-oxoethyl) acetate
CID 177149111
4-chloro-N-(2-phenylpropylideneamino)aniline
CID 84902614
(1E)-N-phenylethanehydrazonoyl fluoride
CID 118400249
2-methylpropyl 3-oxo-4-(phenylhydrazinylidene)butanoate
CID 174291322
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
CID 10258993
[(2R)-3-methyl-4-phenylbut-3-en-2-yl] acetate
CID 57372595
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate (CID 118443387) is [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate is CC(=O)O[C@@H]([C@H](C)OC(C)=O)[C@@H](C)/C=N/Nc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate?
The InChIKey is VKRPAYHQPKZAGF-FVWQPFPFSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(10-17-18-15-8-6-5-7-9-15)16(22-14(4)20)12(2)21-13(3)19/h5-12,16,18H,1-4H3/b17-10+/t11-,12-,16+/m0/s1.
What are the key properties of [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate?
[(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5E)-3-acetyloxy-4-methyl-5-(phenylhydrazinylidene)pentan-2-yl] acetate is sourced from PubChem (CID 118443387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).