[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H25FN2O6 — CID 8949061

IUPAC[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C19H25FN2O6/c1-12(23)22-13-7-8-14(15(20)10-13)16(24)11-27-17(25)6-5-9-21-18(26)28-19(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,21,26)(H,22,23)
InChIKeyWUBXLOOBEPAUAP-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.81
Rot. Bonds8

About [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8949061) has the molecular formula C19H25FN2O6 and a molecular weight of 396.42 g/mol. Its IUPAC name is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8949061
Molecular FormulaC19H25FN2O6
Molecular Weight396.42 g/mol
Exact Mass396.17
IUPAC Name[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C19H25FN2O6/c1-12(23)22-13-7-8-14(15(20)10-13)16(24)11-27-17(25)6-5-9-21-18(26)28-19(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,21,26)(H,22,23)
InChIKeyWUBXLOOBEPAUAP-UHFFFAOYSA-N
XLogP2.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-2-oxoethyl 1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 3149337
[2-(4-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2380175
[2-[4-(3-Methylbutanoylamino)phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717310
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] cyclohexanecarboxylate
CID 8220578
2-(4-Butanamidophenyl)-2-oxoethyl 2-methylcyclopropane-1-carboxylate
CID 16296498
[2-(4-Acetamidophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24820052
[2-[4-(3-Methylbutanoylamino)phenyl]-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4786695
[2-[4-(Butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7560543
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 8286651
4-(4-Fluoro-phenylcarbamoyl)-butyric acid 1-methyl-2-oxo-2-phenyl-ethyl ester
CID 2900218
[2-[4-(Butanoylamino)phenyl]-2-oxoethyl] cyclopropanecarboxylate
CID 7434248
[2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 16296497

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8949061) is [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)Nc1ccc(C(=O)COC(=O)CCCNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WUBXLOOBEPAUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O6/c1-12(23)22-13-7-8-14(15(20)10-13)16(24)11-27-17(25)6-5-9-21-18(26)28-19(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,21,26)(H,22,23).
What are the key properties of [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 396.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8949061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).