tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate

C11H19NO4 — CID 10466357

IUPACtert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate
SMILESCCOC(=O)/C=N/[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-15-9(13)7-12-8(2)10(14)16-11(3,4)5/h7-8H,6H2,1-5H3/b12-7+/t8-/m0/s1
InChIKeySGWAFPXEIOSCND-OTIXFSKASA-N
MW229.28 g/mol
LogP1.35
Rot. Bonds4

About tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate

tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate (PubChem CID 10466357) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate
PubChem CID10466357
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate
SMILESCCOC(=O)/C=N/[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-15-9(13)7-12-8(2)10(14)16-11(3,4)5/h7-8H,6H2,1-5H3/b12-7+/t8-/m0/s1
InChIKeySGWAFPXEIOSCND-OTIXFSKASA-N
XLogP1.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate (CID 10466357) is tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate is CCOC(=O)/C=N/[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate?
The InChIKey is SGWAFPXEIOSCND-OTIXFSKASA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-15-9(13)7-12-8(2)10(14)16-11(3,4)5/h7-8H,6H2,1-5H3/b12-7+/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate?
tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate has a molecular weight of 229.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate is sourced from PubChem (CID 10466357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).