oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide

C13H21NO4 — CID 172792915

IUPACoxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)NC(C)C
InChIInChI=1S/C7H10O3.C6H11NO/c1-5(2)7(8)10-4-6-3-9-6;1-4-6(8)7-5(2)3/h6H,1,3-4H2,2H3;4-5H,1H2,2-3H3,(H,7,8)
InChIKeyPUWLNQGEOXDXTE-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.20
Rot. Bonds5

About oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide

oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide (PubChem CID 172792915) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
PubChem CID172792915
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameoxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)NC(C)C
InChIInChI=1S/C7H10O3.C6H11NO/c1-5(2)7(8)10-4-6-3-9-6;1-4-6(8)7-5(2)3/h6H,1,3-4H2,2H3;4-5H,1H2,2-3H3,(H,7,8)
InChIKeyPUWLNQGEOXDXTE-UHFFFAOYSA-N
XLogP1.20
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
The IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide (CID 172792915) is oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
The canonical SMILES for oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide is C=C(C)C(=O)OCC1CO1.C=CC(=O)NC(C)C.
What is the InChIKey of oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
The InChIKey is PUWLNQGEOXDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H11NO/c1-5(2)7(8)10-4-6-3-9-6;1-4-6(8)7-5(2)3/h6H,1,3-4H2,2H3;4-5H,1H2,2-3H3,(H,7,8).
What are the key properties of oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide?
oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide has a molecular weight of 255.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylprop-2-enoate;N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 172792915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).