2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate

C22H31N3O12 — CID 89169715

IUPAC2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(COC(=O)NCCOC(=O)C=C)COC(=O)NCCOC(=O)C=C
InChIInChI=1S/C22H31N3O12/c1-4-17(26)32-10-7-23-20(29)35-13-16(14-36-21(30)24-8-11-33-18(27)5-2)15-37-22(31)25-9-12-34-19(28)6-3/h4-6,16H,1-3,7-15H2,(H,23,29)(H,24,30)(H,25,31)
InChIKeyTVNWIYXAPBGDDV-UHFFFAOYSA-N
MW529.50 g/mol
LogP-0.03
Rot. Bonds18

About 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate

2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 89169715) has the molecular formula C22H31N3O12 and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID89169715
Molecular FormulaC22H31N3O12
Molecular Weight529.50 g/mol
Exact Mass529.19
IUPAC Name2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(COC(=O)NCCOC(=O)C=C)COC(=O)NCCOC(=O)C=C
InChIInChI=1S/C22H31N3O12/c1-4-17(26)32-10-7-23-20(29)35-13-16(14-36-21(30)24-8-11-33-18(27)5-2)15-37-22(31)25-9-12-34-19(28)6-3/h4-6,16H,1-3,7-15H2,(H,23,29)(H,24,30)(H,25,31)
InChIKeyTVNWIYXAPBGDDV-UHFFFAOYSA-N
XLogP-0.03
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate (CID 89169715) is 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(COC(=O)NCCOC(=O)C=C)COC(=O)NCCOC(=O)C=C.
What is the InChIKey of 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate?
The InChIKey is TVNWIYXAPBGDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O12/c1-4-17(26)32-10-7-23-20(29)35-13-16(14-36-21(30)24-8-11-33-18(27)5-2)15-37-22(31)25-9-12-34-19(28)6-3/h4-6,16H,1-3,7-15H2,(H,23,29)(H,24,30)(H,25,31).
What are the key properties of 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate?
2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 529.50 g/mol, XLogP of -0.03, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 89169715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).