methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate

C10H17NO4 — CID 57316051

IUPACmethyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate
SMILES[H]/N=C(\CC(=O)OC)C1(OC)CCOCC1
InChIInChI=1S/C10H17NO4/c1-13-9(12)7-8(11)10(14-2)3-5-15-6-4-10/h11H,3-7H2,1-2H3/b11-8+
InChIKeyMYXOVGFUGMGIFU-DHZHZOJOSA-N
MW215.25 g/mol
LogP0.76
Rot. Bonds4

About methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate

methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate (PubChem CID 57316051) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate
PubChem CID57316051
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate
SMILES[H]/N=C(\CC(=O)OC)C1(OC)CCOCC1
InChIInChI=1S/C10H17NO4/c1-13-9(12)7-8(11)10(14-2)3-5-15-6-4-10/h11H,3-7H2,1-2H3/b11-8+
InChIKeyMYXOVGFUGMGIFU-DHZHZOJOSA-N
XLogP0.76
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate?
The IUPAC name of methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate (CID 57316051) is methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate.
What is the SMILES notation for methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate?
The canonical SMILES for methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate is [H]/N=C(\CC(=O)OC)C1(OC)CCOCC1.
What is the InChIKey of methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate?
The InChIKey is MYXOVGFUGMGIFU-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO4/c1-13-9(12)7-8(11)10(14-2)3-5-15-6-4-10/h11H,3-7H2,1-2H3/b11-8+.
What are the key properties of methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate?
methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate has a molecular weight of 215.25 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-3-(4-methoxyoxan-4-yl)propanoate is sourced from PubChem (CID 57316051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).