4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate

C12H19NO5 — CID 59532951

IUPAC4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
SMILESC=CC(=O)NCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C12H19NO5/c1-4-10(14)13-7-8-17-11(15)5-6-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyQQDTYGFJGRAGKJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds8

About 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate

4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate (PubChem CID 59532951) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
PubChem CID59532951
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
SMILESC=CC(=O)NCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C12H19NO5/c1-4-10(14)13-7-8-17-11(15)5-6-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyQQDTYGFJGRAGKJ-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-(Acryloylamino)ethyl 3-oxobutanoate
CID 22183013
2-[2-(Acryloylamino)ethoxy]ethyl 3-oxobutanoate
CID 22723846
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 59532849
Propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate
CID 59532853
Propan-2-yl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919
1-O-[2-(2-methylprop-2-enoylamino)ethyl] 4-O-propan-2-yl butanedioate
CID 59532977
Succinic acid mono-[1-methyl-2-(2-methyl-acryloylamino)-ethyl]ester
CID 86613604
1-(Prop-2-enoylamino)propan-2-yl 2,3-dimethyl-4-oxobutanoate
CID 87157232
2-(Prop-2-enoylamino)ethyl 2,3-dimethyl-4-oxobutanoate
CID 87157234
1-O-methyl 4-O-[2-(prop-2-enoylamino)ethyl] 2,3-dimethylbutanedioate
CID 87157244
2,3-Dimethyl-4-oxo-4-[2-(prop-2-enoylamino)ethoxy]butanoic acid
CID 87157245

Frequently Asked Questions

What is the IUPAC name of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
The IUPAC name of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate (CID 59532951) is 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
The canonical SMILES for 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate is C=CC(=O)NCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
The InChIKey is QQDTYGFJGRAGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-10(14)13-7-8-17-11(15)5-6-12(16)18-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate 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 4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate is sourced from PubChem (CID 59532951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).