1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate

C9H13NO5 — CID 88671430

IUPAC1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate
SMILESCNC(=O)OCC#CC(=O)OC(C)OC
InChIInChI=1S/C9H13NO5/c1-7(13-3)15-8(11)5-4-6-14-9(12)10-2/h7H,6H2,1-3H3,(H,10,12)
InChIKeyACUFMOPBSZPCNP-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.12
Rot. Bonds3

About 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate

1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate (PubChem CID 88671430) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate.

Molecular Properties

Compound Name1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate
PubChem CID88671430
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate
SMILESCNC(=O)OCC#CC(=O)OC(C)OC
InChIInChI=1S/C9H13NO5/c1-7(13-3)15-8(11)5-4-6-14-9(12)10-2/h7H,6H2,1-3H3,(H,10,12)
InChIKeyACUFMOPBSZPCNP-UHFFFAOYSA-N
XLogP-0.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate?
The IUPAC name of 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate (CID 88671430) is 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate.
What is the SMILES notation for 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate?
The canonical SMILES for 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate is CNC(=O)OCC#CC(=O)OC(C)OC.
What is the InChIKey of 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate?
The InChIKey is ACUFMOPBSZPCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-7(13-3)15-8(11)5-4-6-14-9(12)10-2/h7H,6H2,1-3H3,(H,10,12).
What are the key properties of 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate?
1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate has a molecular weight of 215.20 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 4-(methylcarbamoyloxy)but-2-ynoate is sourced from PubChem (CID 88671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).