ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate

C12H23NO2 — CID 165360280

IUPACethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
SMILESCCOC(=O)[C@@H](/N=C/C(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-7-15-11(14)10(9(2)3)13-8-12(4,5)6/h8-10H,7H2,1-6H3/b13-8+/t10-/m0/s1
InChIKeyMJLSVSIOEOGIJS-XNFYSYIQSA-N
MW213.32 g/mol
LogP2.69
Rot. Bonds4

About ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate

ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate (PubChem CID 165360280) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
PubChem CID165360280
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nameethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
SMILESCCOC(=O)[C@@H](/N=C/C(C)(C)C)C(C)C
InChIInChI=1S/C12H23NO2/c1-7-15-11(14)10(9(2)3)13-8-12(4,5)6/h8-10H,7H2,1-6H3/b13-8+/t10-/m0/s1
InChIKeyMJLSVSIOEOGIJS-XNFYSYIQSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.69
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 ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate (CID 165360280) is ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate is CCOC(=O)[C@@H](/N=C/C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
The InChIKey is MJLSVSIOEOGIJS-XNFYSYIQSA-N. The full InChI is InChI=1S/C12H23NO2/c1-7-15-11(14)10(9(2)3)13-8-12(4,5)6/h8-10H,7H2,1-6H3/b13-8+/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate?
ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate is sourced from PubChem (CID 165360280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).