tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate

C13H25NO2 — CID 59249607

IUPACtert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate
SMILESC[C@H](/N=C/CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-10(11(15)16-13(5,6)7)14-9-8-12(2,3)4/h9-10H,8H2,1-7H3/b14-9+/t10-/m0/s1
InChIKeyFUVZSKLRZVLWJE-RSYJBZMQSA-N
MW227.35 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate

tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate (PubChem CID 59249607) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate
PubChem CID59249607
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate
SMILESC[C@H](/N=C/CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-10(11(15)16-13(5,6)7)14-9-8-12(2,3)4/h9-10H,8H2,1-7H3/b14-9+/t10-/m0/s1
InChIKeyFUVZSKLRZVLWJE-RSYJBZMQSA-N
XLogP3.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,3-dimethylbutylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate (CID 59249607) is tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate is C[C@H](/N=C/CC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate?
The InChIKey is FUVZSKLRZVLWJE-RSYJBZMQSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(11(15)16-13(5,6)7)14-9-8-12(2,3)4/h9-10H,8H2,1-7H3/b14-9+/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate?
tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate has a molecular weight of 227.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3,3-dimethylbutylideneamino)propanoate is sourced from PubChem (CID 59249607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).