methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate

C9H17NO3 — CID 100984987

IUPACmethyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate
SMILESCOC[C@@H](/N=C/C(=O)OC)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)8(6-12-3)10-5-9(11)13-4/h5,7-8H,6H2,1-4H3/b10-5+/t8-/m1/s1
InChIKeyHMGSRMMUIGGINT-LLIKBPFYSA-N
MW187.24 g/mol
LogP0.90
Rot. Bonds5

About methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate

methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate (PubChem CID 100984987) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate
PubChem CID100984987
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate
SMILESCOC[C@@H](/N=C/C(=O)OC)C(C)C
InChIInChI=1S/C9H17NO3/c1-7(2)8(6-12-3)10-5-9(11)13-4/h5,7-8H,6H2,1-4H3/b10-5+/t8-/m1/s1
InChIKeyHMGSRMMUIGGINT-LLIKBPFYSA-N
XLogP0.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Propan-2-yl-2,3-dihydro-1,4-oxazin-6-one
CID 15206009
Methyl 3-methyl-2-(2-methylpropylideneamino)butanoate
CID 85106742
methyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
CID 10058235
(3S)-3-propan-2-yl-2,3-dihydro-1,4-oxazin-6-one
CID 10510945
methyl (2S)-2-(2,2-dimethylpropylideneamino)-3-methylbutanoate
CID 101758258
ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
CID 121220272
(3R)-3-propan-2-yl-2,3-dihydro-1,4-oxazin-6-one
CID 131856322
N-Neopentylidene-L-valine ethyl ester
CID 165360280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate?
The IUPAC name of methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate (CID 100984987) is methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate.
What is the SMILES notation for methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate?
The canonical SMILES for methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate is COC[C@@H](/N=C/C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate?
The InChIKey is HMGSRMMUIGGINT-LLIKBPFYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)8(6-12-3)10-5-9(11)13-4/h5,7-8H,6H2,1-4H3/b10-5+/t8-/m1/s1.
What are the key properties of methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate?
methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate has a molecular weight of 187.24 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-methoxy-3-methylbutan-2-yl]iminoacetate is sourced from PubChem (CID 100984987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).