methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate

C13H23NO4 — CID 91512704

IUPACmethyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
SMILESCOC(=O)C(CC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)8-9(10(15)17-7)14-11(16)18-13(4,5)6/h8H2,1-7H3
InChIKeyHYVBBDQAASVERK-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.97
Rot. Bonds2

About methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate

methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate (PubChem CID 91512704) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
PubChem CID91512704
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
SMILESCOC(=O)C(CC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)8-9(10(15)17-7)14-11(16)18-13(4,5)6/h8H2,1-7H3
InChIKeyHYVBBDQAASVERK-UHFFFAOYSA-N
XLogP2.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.97
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

2-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 56631024
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 91017919
4,4-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91507469
methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 167455730
methyl (2E)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]acetate
CID 177594716

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate?
The IUPAC name of methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate (CID 91512704) is methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate.
What is the SMILES notation for methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate?
The canonical SMILES for methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate is COC(=O)C(CC(C)(C)C)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate?
The InChIKey is HYVBBDQAASVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)8-9(10(15)17-7)14-11(16)18-13(4,5)6/h8H2,1-7H3.
What are the key properties of methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate?
methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate has a molecular weight of 257.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate is sourced from PubChem (CID 91512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).