(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C16H18FNO5 — CID 51361765

IUPAC(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)CC(NC(=O)/C(C)=C(/C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-9(10(2)16(21)22)15(20)18-13(8-14(19)23-3)11-5-4-6-12(17)7-11/h4-7,13H,8H2,1-3H3,(H,18,20)(H,21,22)/b10-9-
InChIKeyOOZWUYWDAMDYHX-KTKRTIGZSA-N
MW323.32 g/mol
LogP1.97
Rot. Bonds6

About (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 51361765) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID51361765
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)CC(NC(=O)/C(C)=C(/C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-9(10(2)16(21)22)15(20)18-13(8-14(19)23-3)11-5-4-6-12(17)7-11/h4-7,13H,8H2,1-3H3,(H,18,20)(H,21,22)/b10-9-
InChIKeyOOZWUYWDAMDYHX-KTKRTIGZSA-N
XLogP1.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-4-oxobutanoate
CID 7316365
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate
CID 2768265
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl 3-(4-chlorophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 16606215
methyl 3-(4-bromophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015744
methyl 3-[3-(difluoromethyl)phenyl]-3-(methylamino)propanoate
CID 115529790
ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
CID 163413081
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl 3-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 46657420

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 51361765) is (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)CC(NC(=O)/C(C)=C(/C)C(=O)O)c1cccc(F)c1.
What is the InChIKey of (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OOZWUYWDAMDYHX-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-9(10(2)16(21)22)15(20)18-13(8-14(19)23-3)11-5-4-6-12(17)7-11/h4-7,13H,8H2,1-3H3,(H,18,20)(H,21,22)/b10-9-.
What are the key properties of (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 51361765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).