methyl 3-tert-butylimino-2-methylpropanoate

C9H17NO2 — CID 57003787

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

About methyl 3-tert-butylimino-2-methylpropanoate

methyl 3-tert-butylimino-2-methylpropanoate (PubChem CID 57003787) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-tert-butylimino-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-tert-butylimino-2-methylpropanoate
PubChem CID57003787
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-tert-butylimino-2-methylpropanoate
SMILESCOC(=O)C(C)/C=N/C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(8(11)12-5)6-10-9(2,3)4/h6-7H,1-5H3/b10-6+
InChIKeyKMBLOFKKNJOZOD-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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Related Compounds

Methyl 3-ethyliminopropanoate
CID 7054794
3-Tert-butylimino-2-methylpropanoic acid
CID 53849329
Methyl 3-tert-butyliminopropanoate
CID 53859319
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
Ethyl 3-butylimino-2-methylpropanoate
CID 57183521
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198
Ethyl 3-tert-butylimino-2-methylpropanoate
CID 57271207
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
Ethyl 2-methyl-3-(2-methylpropylimino)propanoate
CID 90742363
Methyl 3-methyliminopropanoate
CID 91044359
Propyl 3-tert-butylimino-2-methylpropanoate
CID 91113758
Methyl 2-methyl-3-methyliminopropanoate
CID 91554944

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butylimino-2-methylpropanoate?
The IUPAC name of methyl 3-tert-butylimino-2-methylpropanoate (CID 57003787) is methyl 3-tert-butylimino-2-methylpropanoate.
What is the SMILES notation for methyl 3-tert-butylimino-2-methylpropanoate?
The canonical SMILES for methyl 3-tert-butylimino-2-methylpropanoate is COC(=O)C(C)/C=N/C(C)(C)C.
What is the InChIKey of methyl 3-tert-butylimino-2-methylpropanoate?
The InChIKey is KMBLOFKKNJOZOD-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(8(11)12-5)6-10-9(2,3)4/h6-7H,1-5H3/b10-6+.
What are the key properties of methyl 3-tert-butylimino-2-methylpropanoate?
methyl 3-tert-butylimino-2-methylpropanoate 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 3-tert-butylimino-2-methylpropanoate is sourced from PubChem (CID 57003787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).