2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate

C18H25F2N3O9 — CID 122591398

IUPAC2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)(COC(=O)NCCOC(=O)C=C)NC(=O)C(F)F
InChIInChI=1S/C18H25F2N3O9/c1-4-12(24)29-8-6-21-16(27)31-10-18(3,23-15(26)14(19)20)11-32-17(28)22-7-9-30-13(25)5-2/h4-5,14H,1-2,6-11H2,3H3,(H,21,27)(H,22,28)(H,23,26)
InChIKeyHYABDDNAGFEMPQ-UHFFFAOYSA-N
MW465.41 g/mol
LogP0.04
Rot. Bonds14

About 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate

2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 122591398) has the molecular formula C18H25F2N3O9 and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID122591398
Molecular FormulaC18H25F2N3O9
Molecular Weight465.41 g/mol
Exact Mass465.16
IUPAC Name2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(C)(COC(=O)NCCOC(=O)C=C)NC(=O)C(F)F
InChIInChI=1S/C18H25F2N3O9/c1-4-12(24)29-8-6-21-16(27)31-10-18(3,23-15(26)14(19)20)11-32-17(28)22-7-9-30-13(25)5-2/h4-5,14H,1-2,6-11H2,3H3,(H,21,27)(H,22,28)(H,23,26)
InChIKeyHYABDDNAGFEMPQ-UHFFFAOYSA-N
XLogP0.04
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[2-[(2-Fluoroacetyl)amino]ethoxycarbonylamino]ethyl prop-2-enoate
CID 89417478
[2-Methyl-3-prop-2-enoyloxy-2-(2,2,3-trifluoropropoxycarbonylamino)propyl] prop-2-enoate
CID 89831907
2-[[2-(2-Prop-2-enoyloxyethylcarbamoyloxy)-3-(2,2,3-trifluoropropoxy)propoxy]carbonylamino]ethyl prop-2-enoate
CID 89831912
2-[[2-(1,1-Difluoroethoxyamino)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate
CID 89834103
[2-(2,2-Difluoroethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 89834144
2-[[3-(1,1,1,3,3-Pentafluorobutan-2-yloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate
CID 89834157
2-[2-[1,1-Difluoroethoxy-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]ethyl prop-2-enoate
CID 117777107
2-[2-[Methyl-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]amino]ethoxycarbonylamino]ethyl prop-2-enoate
CID 57764962
[2-(2-Aminoethoxycarbonylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 87287201
2-[[3-(2-Prop-2-enoyloxyethylcarbamoyloxy)-2-(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propoxy]carbonylamino]ethyl prop-2-enoate
CID 89169715
2-(2-Acetamidoethoxycarbonylamino)ethyl prop-2-enoate
CID 89595065
2-[2-[2-(2-Acetyloxyethylcarbamoyloxy)ethylamino]ethoxycarbonylamino]ethyl prop-2-enoate
CID 117755760

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate (CID 122591398) is 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(C)(COC(=O)NCCOC(=O)C=C)NC(=O)C(F)F.
What is the InChIKey of 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate?
The InChIKey is HYABDDNAGFEMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O9/c1-4-12(24)29-8-6-21-16(27)31-10-18(3,23-15(26)14(19)20)11-32-17(28)22-7-9-30-13(25)5-2/h4-5,14H,1-2,6-11H2,3H3,(H,21,27)(H,22,28)(H,23,26).
What are the key properties of 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate?
2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 465.41 g/mol, XLogP of 0.04, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,2-difluoroacetyl)amino]-2-methyl-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 122591398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).