3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate

C18H24FNO5 — CID 174602086

IUPAC3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(N)(CCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO5/c1-5-24-15(22)18(20,16(23)25-17(2,3)4)11-10-14(21)12-6-8-13(19)9-7-12/h6-9H,5,10-11,20H2,1-4H3
InChIKeyJJVCLJBOZFSVSM-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.39
Rot. Bonds7

About 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate

3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate (PubChem CID 174602086) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate
PubChem CID174602086
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate
SMILESCCOC(=O)C(N)(CCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO5/c1-5-24-15(22)18(20,16(23)25-17(2,3)4)11-10-14(21)12-6-8-13(19)9-7-12/h6-9H,5,10-11,20H2,1-4H3
InChIKeyJJVCLJBOZFSVSM-UHFFFAOYSA-N
XLogP2.39
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 141029459
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
ethyl 4-(4,4-difluoropentanoyl)benzoate
CID 175280230
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
1-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]propan-1-one
CID 112588313
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate (CID 174602086) is 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate is CCOC(=O)C(N)(CCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate?
The InChIKey is JJVCLJBOZFSVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-5-24-15(22)18(20,16(23)25-17(2,3)4)11-10-14(21)12-6-8-13(19)9-7-12/h6-9H,5,10-11,20H2,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate has a molecular weight of 353.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 174602086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).