methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate

C8H15NO3 — CID 88854410

IUPACmethyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate
SMILESCO/C=N/[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C8H15NO3/c1-6(2)7(8(10)12-4)9-5-11-3/h5-7H,1-4H3/b9-5+/t7-/m0/s1
InChIKeyJGIPPOZJYGRHMT-JGESFRBXSA-N
MW173.21 g/mol
LogP0.86
Rot. Bonds4

About methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate

methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate (PubChem CID 88854410) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate
PubChem CID88854410
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate
SMILESCO/C=N/[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C8H15NO3/c1-6(2)7(8(10)12-4)9-5-11-3/h5-7H,1-4H3/b9-5+/t7-/m0/s1
InChIKeyJGIPPOZJYGRHMT-JGESFRBXSA-N
XLogP0.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-isocyanato-4-methylpentanoate
CID 7019163
Methyl (S)-(-)-2-Isocyanato-3-methylbutyrate
CID 10397066
Ethyl 2-isocyanato-3-methylbutanoate
CID 2759395
Methyl 2-isocyanato-3-methylbutanoate
CID 2769431
Methyl N-(sulfanylidenemethylidene)-L-valinate
CID 7016574
(2S,3S)-2-Isocyanato-3-methylvaleric Acid Methyl Ester
CID 7019165
(S)-2-((E)-2,2,2-Trifluoroethylideneamino)-3-methylbutyric acid methyl ester
CID 86706054
Methyl 2-isothiocyanato-3-methylbutanoate
CID 145513
Ethyl 2-isocyano-3-methylbutanoate
CID 4311024
Methyl 2-isocyano-3-methylbutanoate
CID 2734777
methyl (2R)-2-isocyanato-4-methylpentanoate
CID 7016235
5(4H)-Oxazolone, 4-(1-methylethyl)-
CID 10855464

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate (CID 88854410) is methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate is CO/C=N/[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate?
The InChIKey is JGIPPOZJYGRHMT-JGESFRBXSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(2)7(8(10)12-4)9-5-11-3/h5-7H,1-4H3/b9-5+/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate?
methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate has a molecular weight of 173.21 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methoxymethylideneamino)-3-methylbutanoate is sourced from PubChem (CID 88854410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).