tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate

C17H27N3O4 — CID 125496653

IUPACtert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate
SMILESCOC[C@H](c1ccc(/C=N\NO)cc1)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O4/c1-17(2,3)24-16(21)11-20(4)15(12-23-5)14-8-6-13(7-9-14)10-18-19-22/h6-10,15,19,22H,11-12H2,1-5H3/b18-10-/t15-/m1/s1
InChIKeyDWGQIFIZYITNPT-YQYFLZKSSA-N
MW337.42 g/mol
LogP1.96
Rot. Bonds8

About tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate

tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate (PubChem CID 125496653) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate
PubChem CID125496653
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nametert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate
SMILESCOC[C@H](c1ccc(/C=N\NO)cc1)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O4/c1-17(2,3)24-16(21)11-20(4)15(12-23-5)14-8-6-13(7-9-14)10-18-19-22/h6-10,15,19,22H,11-12H2,1-5H3/b18-10-/t15-/m1/s1
InChIKeyDWGQIFIZYITNPT-YQYFLZKSSA-N
XLogP1.96
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

tert-butyl 2-[(benzylideneamino)-methylamino]acetate
CID 171137612
tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate
CID 125497071
tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate
CID 87090981
methyl 3-(diethylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 101356132
tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate
CID 58782047
tert-butyl 2-[4-[(Z)-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126148037
N,N'-bis[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylpropanediamide
CID 45356630
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
methyl (3S)-3-[[2-[methoxy(methyl)amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 101118469
methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(E)-(methylhydrazinylidene)methyl]phenyl]propanoate
CID 172954496
tert-butyl 2-[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3937671
tert-butyl 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3791292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate (CID 125496653) is tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate is COC[C@H](c1ccc(/C=N\NO)cc1)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate?
The InChIKey is DWGQIFIZYITNPT-YQYFLZKSSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-17(2,3)24-16(21)11-20(4)15(12-23-5)14-8-6-13(7-9-14)10-18-19-22/h6-10,15,19,22H,11-12H2,1-5H3/b18-10-/t15-/m1/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate?
tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate has a molecular weight of 337.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-[4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]-2-methoxyethyl]-methylamino]acetate is sourced from PubChem (CID 125496653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).