propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate

C12H19NO5 — CID 59532853

IUPACpropan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate
SMILESC=CC(=O)OCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C12H19NO5/c1-4-11(15)17-8-7-13-10(14)5-6-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyOPJIKXNZJUIEMO-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds8

About propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate

propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate (PubChem CID 59532853) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate
PubChem CID59532853
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namepropan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate
SMILESC=CC(=O)OCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C12H19NO5/c1-4-11(15)17-8-7-13-10(14)5-6-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyOPJIKXNZJUIEMO-UHFFFAOYSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Oxobutanoyl)amino]ethyl prop-2-enoate
CID 22023992
2-(2-Methylprop-2-enoyloxy)ethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643857
2-Prop-2-enoyloxyethyl 4-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-4-oxobutanoate
CID 20643953
2-Prop-2-enoyloxyethyl 4-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-4-oxobutanoate
CID 20643954
2-Prop-2-enoyloxyethyl 4-[[2-[2-(diethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 20659320
2-Prop-2-enoyloxyethyl 4-[[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 20659321
2,3-Dimethyl-4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoic acid
CID 21020568
[1-(Ethylamino)-4-hydroxy-1-oxobutan-2-yl] prop-2-enoate
CID 54101025
[1-(Butylamino)-1-oxopropan-2-yl] prop-2-enoate
CID 54253301
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
Propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 59532849

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate?
The IUPAC name of propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate (CID 59532853) is propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate?
The canonical SMILES for propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate is C=CC(=O)OCCNC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate?
The InChIKey is OPJIKXNZJUIEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-11(15)17-8-7-13-10(14)5-6-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate?
propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate is sourced from PubChem (CID 59532853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).