methyl 2-(2,2-dimethylpropylideneamino)propanoate

C9H17NO2 — CID 14641755

IUPACmethyl 2-(2,2-dimethylpropylideneamino)propanoate
SMILESCOC(=O)C(C)/N=C/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(8(11)12-5)10-6-9(2,3)4/h6-7H,1-5H3/b10-6+
InChIKeyHTUWKQGANBIFMG-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.66
Rot. Bonds2

About methyl 2-(2,2-dimethylpropylideneamino)propanoate

methyl 2-(2,2-dimethylpropylideneamino)propanoate (PubChem CID 14641755) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropylideneamino)propanoate
PubChem CID14641755
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(2,2-dimethylpropylideneamino)propanoate
SMILESCOC(=O)C(C)/N=C/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(8(11)12-5)10-6-9(2,3)4/h6-7H,1-5H3/b10-6+
InChIKeyHTUWKQGANBIFMG-UXBLZVDNSA-N
XLogP1.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.66
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 methyl 2-(2,2-dimethylpropylideneamino)propanoate?
The IUPAC name of methyl 2-(2,2-dimethylpropylideneamino)propanoate (CID 14641755) is methyl 2-(2,2-dimethylpropylideneamino)propanoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropylideneamino)propanoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropylideneamino)propanoate is COC(=O)C(C)/N=C/C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropylideneamino)propanoate?
The InChIKey is HTUWKQGANBIFMG-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(8(11)12-5)10-6-9(2,3)4/h6-7H,1-5H3/b10-6+.
What are the key properties of methyl 2-(2,2-dimethylpropylideneamino)propanoate?
methyl 2-(2,2-dimethylpropylideneamino)propanoate has a molecular weight of 171.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropylideneamino)propanoate is sourced from PubChem (CID 14641755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).