[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate

C18H13F4NO5 — CID 22212268

IUPAC[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
SMILESCOC(=O)[C@H](COC(=O)c1c(F)cccc1F)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H13F4NO5/c1-27-17(25)13(23-16(24)14-9(19)4-2-5-10(14)20)8-28-18(26)15-11(21)6-3-7-12(15)22/h2-7,13H,8H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyFKFQYFNFXJNQEB-ZDUSSCGKSA-N
MW399.30 g/mol
LogP2.37
Rot. Bonds6

About [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate

[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate (PubChem CID 22212268) has the molecular formula C18H13F4NO5 and a molecular weight of 399.30 g/mol. Its IUPAC name is [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
PubChem CID22212268
Molecular FormulaC18H13F4NO5
Molecular Weight399.30 g/mol
Exact Mass399.07
IUPAC Name[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate
SMILESCOC(=O)[C@H](COC(=O)c1c(F)cccc1F)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H13F4NO5/c1-27-17(25)13(23-16(24)14-9(19)4-2-5-10(14)20)8-28-18(26)15-11(21)6-3-7-12(15)22/h2-7,13H,8H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyFKFQYFNFXJNQEB-ZDUSSCGKSA-N
XLogP2.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate with MolForge

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Related Compounds

2-methylpropyl 2,6-difluorobenzoate
CID 587969
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
(2S)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820162
(2R)-2-[(2,6-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820571
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668
ethyl 2,6-difluorobenzoate
CID 519631
N-(2-chloro-1-methoxyethyl)-2,6-difluorobenzamide
CID 10999433
methyl 2-acetamido-3-(2-carbamoyl-3-fluorophenoxy)propanoate
CID 65441606
[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
CID 531437
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide
CID 53301829
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid
CID 53324253
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate?
The IUPAC name of [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate (CID 22212268) is [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate?
The canonical SMILES for [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate is COC(=O)[C@H](COC(=O)c1c(F)cccc1F)NC(=O)c1c(F)cccc1F.
What is the InChIKey of [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate?
The InChIKey is FKFQYFNFXJNQEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H13F4NO5/c1-27-17(25)13(23-16(24)14-9(19)4-2-5-10(14)20)8-28-18(26)15-11(21)6-3-7-12(15)22/h2-7,13H,8H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate?
[(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate has a molecular weight of 399.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2,6-difluorobenzoyl)amino]-3-methoxy-3-oxopropyl] 2,6-difluorobenzoate is sourced from PubChem (CID 22212268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).