methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate

C16H20F9NO6 — CID 58275057

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C16H20F9NO6/c1-30-11(28)3-26(4-12(29)31-2)10(27)5-32-9-13(6-14(17,18)19,7-15(20,21)22)8-16(23,24)25/h3-9H2,1-2H3
InChIKeyTXBGTKIVPBMSRY-UHFFFAOYSA-N
MW493.32 g/mol
LogP3.02
Rot. Bonds11

About methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate (PubChem CID 58275057) has the molecular formula C16H20F9NO6 and a molecular weight of 493.32 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
PubChem CID58275057
Molecular FormulaC16H20F9NO6
Molecular Weight493.32 g/mol
Exact Mass493.11
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C16H20F9NO6/c1-30-11(28)3-26(4-12(29)31-2)10(27)5-32-9-13(6-14(17,18)19,7-15(20,21)22)8-16(23,24)25/h3-9H2,1-2H3
InChIKeyTXBGTKIVPBMSRY-UHFFFAOYSA-N
XLogP3.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate (CID 58275057) is methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)COCC(CC(F)(F)F)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
The InChIKey is TXBGTKIVPBMSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F9NO6/c1-30-11(28)3-26(4-12(29)31-2)10(27)5-32-9-13(6-14(17,18)19,7-15(20,21)22)8-16(23,24)25/h3-9H2,1-2H3.
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate has a molecular weight of 493.32 g/mol, XLogP of 3.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate is sourced from PubChem (CID 58275057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).