methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate

C16H19FN2O4 — CID 141499684

IUPACmethyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)N1CCC1
InChIInChI=1S/C16H19FN2O4/c1-23-14(20)8-7-13(16(22)19-9-2-10-19)15(21)18-12-5-3-11(17)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyOZSZLYKOOHFWRB-ZDUSSCGKSA-N
MW322.34 g/mol
LogP1.57
Rot. Bonds6

About methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate

methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate (PubChem CID 141499684) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate
PubChem CID141499684
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Namemethyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)N1CCC1
InChIInChI=1S/C16H19FN2O4/c1-23-14(20)8-7-13(16(22)19-9-2-10-19)15(21)18-12-5-3-11(17)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyOZSZLYKOOHFWRB-ZDUSSCGKSA-N
XLogP1.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[(4-fluorophenyl)carbamoyl]hexanoic acid
CID 143025847
methyl (6E)-6-[(4-fluorophenyl)hydrazinylidene]-5-oxo-6-piperidin-1-ylhexanoate
CID 10337879
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7848093
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
N-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952329
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 127043032
N-(4-fluorophenyl)-4-(3-methoxypyrrolidin-1-yl)-4-oxobutanamide
CID 108754190
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide;dihydrochloride
CID 120502556

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate (CID 141499684) is methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate is COC(=O)CC[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)N1CCC1.
What is the InChIKey of methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate?
The InChIKey is OZSZLYKOOHFWRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-23-14(20)8-7-13(16(22)19-9-2-10-19)15(21)18-12-5-3-11(17)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate?
methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate has a molecular weight of 322.34 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(azetidine-1-carbonyl)-5-(4-fluoroanilino)-5-oxopentanoate is sourced from PubChem (CID 141499684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).