1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate

C11H17NO6 — CID 19063413

IUPAC1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate
SMILESC=C(C)C(=O)NCC(C)OC(=O)OCOC(C)=O
InChIInChI=1S/C11H17NO6/c1-7(2)10(14)12-5-8(3)18-11(15)17-6-16-9(4)13/h8H,1,5-6H2,2-4H3,(H,12,14)
InChIKeyWAIFIHKBNYUZGZ-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.74
Rot. Bonds6

About 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate

1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate (PubChem CID 19063413) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate
PubChem CID19063413
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate
SMILESC=C(C)C(=O)NCC(C)OC(=O)OCOC(C)=O
InChIInChI=1S/C11H17NO6/c1-7(2)10(14)12-5-8(3)18-11(15)17-6-16-9(4)13/h8H,1,5-6H2,2-4H3,(H,12,14)
InChIKeyWAIFIHKBNYUZGZ-UHFFFAOYSA-N
XLogP0.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate?
The IUPAC name of 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate (CID 19063413) is 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate.
What is the SMILES notation for 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate?
The canonical SMILES for 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate is C=C(C)C(=O)NCC(C)OC(=O)OCOC(C)=O.
What is the InChIKey of 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate?
The InChIKey is WAIFIHKBNYUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-7(2)10(14)12-5-8(3)18-11(15)17-6-16-9(4)13/h8H,1,5-6H2,2-4H3,(H,12,14).
What are the key properties of 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate?
1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate has a molecular weight of 259.26 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoylamino)propan-2-yloxycarbonyloxymethyl acetate is sourced from PubChem (CID 19063413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).