tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate

C20H25FN2O5 — CID 44577622

IUPACtert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(=O)/C=C(\O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN2O5/c1-20(2,3)28-19(27)23-10-8-15(9-11-23)22-18(26)17(25)12-16(24)13-4-6-14(21)7-5-13/h4-7,12,15,24H,8-11H2,1-3H3,(H,22,26)/b16-12-
InChIKeyDZOYEDCCVXXBFV-VBKFSLOCSA-N
MW392.43 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate (PubChem CID 44577622) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate
PubChem CID44577622
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(=O)/C=C(\O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN2O5/c1-20(2,3)28-19(27)23-10-8-15(9-11-23)22-18(26)17(25)12-16(24)13-4-6-14(21)7-5-13/h4-7,12,15,24H,8-11H2,1-3H3,(H,22,26)/b16-12-
InChIKeyDZOYEDCCVXXBFV-VBKFSLOCSA-N
XLogP2.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
CID 174847393
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate (CID 44577622) is tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C(=O)/C=C(\O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is DZOYEDCCVXXBFV-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-20(2,3)28-19(27)23-10-8-15(9-11-23)22-18(26)17(25)12-16(24)13-4-6-14(21)7-5-13/h4-7,12,15,24H,8-11H2,1-3H3,(H,22,26)/b16-12-.
What are the key properties of tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 44577622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).