1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate

C12H15F4NO6 — CID 121441361

IUPAC1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)OC(=O)C(F)C(F)(F)F
InChIInChI=1S/C12H15F4NO6/c1-3-8(18)21-5-4-17-11(20)22-6-7(2)23-10(19)9(13)12(14,15)16/h3,7,9H,1,4-6H2,2H3,(H,17,20)
InChIKeyRERYWGGVFURIAR-UHFFFAOYSA-N
MW345.25 g/mol
LogP1.27
Rot. Bonds8

About 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate

1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate (PubChem CID 121441361) has the molecular formula C12H15F4NO6 and a molecular weight of 345.25 g/mol. Its IUPAC name is 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Name1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate
PubChem CID121441361
Molecular FormulaC12H15F4NO6
Molecular Weight345.25 g/mol
Exact Mass345.08
IUPAC Name1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)OC(=O)C(F)C(F)(F)F
InChIInChI=1S/C12H15F4NO6/c1-3-8(18)21-5-4-17-11(20)22-6-7(2)23-10(19)9(13)12(14,15)16/h3,7,9H,1,4-6H2,2H3,(H,17,20)
InChIKeyRERYWGGVFURIAR-UHFFFAOYSA-N
XLogP1.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate?
The IUPAC name of 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate (CID 121441361) is 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate is C=CC(=O)OCCNC(=O)OCC(C)OC(=O)C(F)C(F)(F)F.
What is the InChIKey of 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate?
The InChIKey is RERYWGGVFURIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO6/c1-3-8(18)21-5-4-17-11(20)22-6-7(2)23-10(19)9(13)12(14,15)16/h3,7,9H,1,4-6H2,2H3,(H,17,20).
What are the key properties of 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate?
1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate has a molecular weight of 345.25 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enoyloxyethylcarbamoyloxy)propan-2-yl 2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 121441361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).