methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate

C11H17NO5 — CID 123613685

IUPACmethyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate
SMILESCOC(=O)N=C(CC1CCOCC1)C(=O)OC
InChIInChI=1S/C11H17NO5/c1-15-10(13)9(12-11(14)16-2)7-8-3-5-17-6-4-8/h8H,3-7H2,1-2H3
InChIKeyDSPFTWOYQDHXNH-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate

methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate (PubChem CID 123613685) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate
PubChem CID123613685
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namemethyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate
SMILESCOC(=O)N=C(CC1CCOCC1)C(=O)OC
InChIInChI=1S/C11H17NO5/c1-15-10(13)9(12-11(14)16-2)7-8-3-5-17-6-4-8/h8H,3-7H2,1-2H3
InChIKeyDSPFTWOYQDHXNH-UHFFFAOYSA-N
XLogP1.18
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.18
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

Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]-3-(oxan-4-yl)propanoate
CID 123300286
Ethyl 2-(4-acetyliminocyclohexyl)acetate
CID 143526012
methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 167455730
methyl 3-(4,6-dimethyl-2-oxo-5H-pyrimidin-5-yl)propanoate
CID 156589548

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate (CID 123613685) is methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate is COC(=O)N=C(CC1CCOCC1)C(=O)OC.
What is the InChIKey of methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate?
The InChIKey is DSPFTWOYQDHXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-15-10(13)9(12-11(14)16-2)7-8-3-5-17-6-4-8/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate?
methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate has a molecular weight of 243.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxycarbonylimino-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 123613685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).