methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate

C10H17NO4 — CID 91017919

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
SMILESCCC(=NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C10H17NO4/c1-6-7(8(12)14-5)11-9(13)15-10(2,3)4/h6H2,1-5H3
InChIKeyLCAXKOTTZLVUGX-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate (PubChem CID 91017919) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
PubChem CID91017919
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
SMILESCCC(=NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C10H17NO4/c1-6-7(8(12)14-5)11-9(13)15-10(2,3)4/h6H2,1-5H3
InChIKeyLCAXKOTTZLVUGX-UHFFFAOYSA-N
XLogP1.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.95
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

Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849
2-[(2-Methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 58767451
Methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 91485183
Methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
CID 91512704
Propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123226472
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123501230
Methyl 2-methylimino-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 123530982
Propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123915598
Methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 163994460
ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 126579783
Ethyl 2-ethoxycarbonylimino-3-methylbutanoate
CID 131843297
methyl (2E)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]acetate
CID 177594716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate (CID 91017919) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate is CCC(=NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The InChIKey is LCAXKOTTZLVUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6-7(8(12)14-5)11-9(13)15-10(2,3)4/h6H2,1-5H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate has a molecular weight of 215.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate is sourced from PubChem (CID 91017919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).