propyl (2S)-2-(methylideneamino)propanoate

C7H13NO2 — CID 147592957

IUPACpropyl (2S)-2-(methylideneamino)propanoate
SMILESC=N[C@@H](C)C(=O)OCCC
InChIInChI=1S/C7H13NO2/c1-4-5-10-7(9)6(2)8-3/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyFYQFQMYLKIRNHM-LURJTMIESA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds4

About propyl (2S)-2-(methylideneamino)propanoate

propyl (2S)-2-(methylideneamino)propanoate (PubChem CID 147592957) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is propyl (2S)-2-(methylideneamino)propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-(methylideneamino)propanoate
PubChem CID147592957
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namepropyl (2S)-2-(methylideneamino)propanoate
SMILESC=N[C@@H](C)C(=O)OCCC
InChIInChI=1S/C7H13NO2/c1-4-5-10-7(9)6(2)8-3/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyFYQFQMYLKIRNHM-LURJTMIESA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.03
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 propyl (2S)-2-(methylideneamino)propanoate?
The IUPAC name of propyl (2S)-2-(methylideneamino)propanoate (CID 147592957) is propyl (2S)-2-(methylideneamino)propanoate.
What is the SMILES notation for propyl (2S)-2-(methylideneamino)propanoate?
The canonical SMILES for propyl (2S)-2-(methylideneamino)propanoate is C=N[C@@H](C)C(=O)OCCC.
What is the InChIKey of propyl (2S)-2-(methylideneamino)propanoate?
The InChIKey is FYQFQMYLKIRNHM-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-5-10-7(9)6(2)8-3/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of propyl (2S)-2-(methylideneamino)propanoate?
propyl (2S)-2-(methylideneamino)propanoate has a molecular weight of 143.19 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-(methylideneamino)propanoate is sourced from PubChem (CID 147592957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).