tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate

C13H18FNO9 — CID 131859102

IUPACtetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(F)(CC(NC(C)=O)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18FNO9/c1-7(16)15-13(10(19)23-4,11(20)24-5)6-12(14,8(17)21-2)9(18)22-3/h6H2,1-5H3,(H,15,16)
InChIKeyCSVYGLHJRLEMOJ-UHFFFAOYSA-N
MW351.28 g/mol
LogP-1.35
Rot. Bonds7

About tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate

tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate (PubChem CID 131859102) has the molecular formula C13H18FNO9 and a molecular weight of 351.28 g/mol. Its IUPAC name is tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate
PubChem CID131859102
Molecular FormulaC13H18FNO9
Molecular Weight351.28 g/mol
Exact Mass351.10
IUPAC Nametetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate
SMILESCOC(=O)C(F)(CC(NC(C)=O)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18FNO9/c1-7(16)15-13(10(19)23-4,11(20)24-5)6-12(14,8(17)21-2)9(18)22-3/h6H2,1-5H3,(H,15,16)
InChIKeyCSVYGLHJRLEMOJ-UHFFFAOYSA-N
XLogP-1.35
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
CID 59887533
methyl 2-acetamido-2-methyl-3-oxobutanoate
CID 87370623
dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate
CID 131842932
methyl 3-acetamido-2,2,3-trimethylbutanoate
CID 21299733
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
methyl 4-acetamido-4-acetyl-5-oxohexanoate
CID 121224147
dimethyl 2-acetamido-2-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methyl]propanedioate
CID 14776565
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
N-(1,1,2-trifluoroethyl)acetamide
CID 173144914
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228
methyl 2-acetamido-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexanoate
CID 13173285

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate (CID 131859102) is tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate is COC(=O)C(F)(CC(NC(C)=O)(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate?
The InChIKey is CSVYGLHJRLEMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO9/c1-7(16)15-13(10(19)23-4,11(20)24-5)6-12(14,8(17)21-2)9(18)22-3/h6H2,1-5H3,(H,15,16).
What are the key properties of tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate?
tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate has a molecular weight of 351.28 g/mol, XLogP of -1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-acetamido-3-fluoropropane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 131859102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).