ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate

C10H17NO5 — CID 54478199

IUPACethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate
SMILESCCOC(=O)C(=NOC)C1(C(O)O)CCC1
InChIInChI=1S/C10H17NO5/c1-3-16-8(12)7(11-15-2)10(9(13)14)5-4-6-10/h9,13-14H,3-6H2,1-2H3
InChIKeyXNCGVGJBBIKJHZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.03
Rot. Bonds5

About ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate

ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate (PubChem CID 54478199) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate
PubChem CID54478199
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Nameethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate
SMILESCCOC(=O)C(=NOC)C1(C(O)O)CCC1
InChIInChI=1S/C10H17NO5/c1-3-16-8(12)7(11-15-2)10(9(13)14)5-4-6-10/h9,13-14H,3-6H2,1-2H3
InChIKeyXNCGVGJBBIKJHZ-UHFFFAOYSA-N
XLogP0.03
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate?
The IUPAC name of ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate (CID 54478199) is ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate.
What is the SMILES notation for ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate?
The canonical SMILES for ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate is CCOC(=O)C(=NOC)C1(C(O)O)CCC1.
What is the InChIKey of ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate?
The InChIKey is XNCGVGJBBIKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-16-8(12)7(11-15-2)10(9(13)14)5-4-6-10/h9,13-14H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate?
ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate has a molecular weight of 231.25 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate is sourced from PubChem (CID 54478199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).