2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate

C13H21F2NO5 — CID 59012924

IUPAC2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCOC(F)(F)CC
InChIInChI=1S/C13H21F2NO5/c1-4-13(14,15)21-8-5-7-20-12(18)16-6-9-19-11(17)10(2)3/h2,4-9H2,1,3H3,(H,16,18)
InChIKeyNESVQNSABIGJNQ-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.24
Rot. Bonds10

About 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59012924) has the molecular formula C13H21F2NO5 and a molecular weight of 309.31 g/mol. Its IUPAC name is 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID59012924
Molecular FormulaC13H21F2NO5
Molecular Weight309.31 g/mol
Exact Mass309.14
IUPAC Name2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCOC(F)(F)CC
InChIInChI=1S/C13H21F2NO5/c1-4-13(14,15)21-8-5-7-20-12(18)16-6-9-19-11(17)10(2)3/h2,4-9H2,1,3H3,(H,16,18)
InChIKeyNESVQNSABIGJNQ-UHFFFAOYSA-N
XLogP2.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 59012924) is 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCCOC(F)(F)CC.
What is the InChIKey of 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is NESVQNSABIGJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5/c1-4-13(14,15)21-8-5-7-20-12(18)16-6-9-19-11(17)10(2)3/h2,4-9H2,1,3H3,(H,16,18).
What are the key properties of 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 309.31 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoropropoxy)propoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59012924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).