methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate

C14H23NO5 — CID 123300286

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(CC1CCOCC1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(17)15-11(12(16)18-4)9-10-5-7-19-8-6-10/h10H,5-9H2,1-4H3
InChIKeyVWHBNYJDJUGSHV-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.35
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate (PubChem CID 123300286) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate
PubChem CID123300286
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(CC1CCOCC1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(17)15-11(12(16)18-4)9-10-5-7-19-8-6-10/h10H,5-9H2,1-4H3
InChIKeyVWHBNYJDJUGSHV-UHFFFAOYSA-N
XLogP2.35
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
Methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate
CID 123613685
methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 167455730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate (CID 123300286) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate is COC(=O)C(CC1CCOCC1)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate?
The InChIKey is VWHBNYJDJUGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(17)15-11(12(16)18-4)9-10-5-7-19-8-6-10/h10H,5-9H2,1-4H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate has a molecular weight of 285.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 123300286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).