tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate

C18H28FN3O3 — CID 125497071

IUPACtert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)Cc1ccc(/C=N\NO)cc1F
InChIInChI=1S/C18H28FN3O3/c1-12(2)16(17(23)25-18(3,4)5)22(6)11-14-8-7-13(9-15(14)19)10-20-21-24/h7-10,12,16,21,24H,11H2,1-6H3/b20-10-/t16-/m0/s1
InChIKeyUFGHMQKHPVMRLI-OBLBUWMUSA-N
MW353.44 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate (PubChem CID 125497071) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate
PubChem CID125497071
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Nametert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)Cc1ccc(/C=N\NO)cc1F
InChIInChI=1S/C18H28FN3O3/c1-12(2)16(17(23)25-18(3,4)5)22(6)11-14-8-7-13(9-15(14)19)10-20-21-24/h7-10,12,16,21,24H,11H2,1-6H3/b20-10-/t16-/m0/s1
InChIKeyUFGHMQKHPVMRLI-OBLBUWMUSA-N
XLogP2.94
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate (CID 125497071) is tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)Cc1ccc(/C=N\NO)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate?
The InChIKey is UFGHMQKHPVMRLI-OBLBUWMUSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-12(2)16(17(23)25-18(3,4)5)22(6)11-14-8-7-13(9-15(14)19)10-20-21-24/h7-10,12,16,21,24H,11H2,1-6H3/b20-10-/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate has a molecular weight of 353.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-fluoro-4-[(Z)-(hydroxyhydrazinylidene)methyl]phenyl]methyl-methylamino]-3-methylbutanoate is sourced from PubChem (CID 125497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).