[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C17H21FN2O4 — CID 2552580

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O4/c1-12(2)9-10-19-17(23)20-15(21)11-24-16(22)8-5-13-3-6-14(18)7-4-13/h3-8,12H,9-11H2,1-2H3,(H2,19,20,21,23)/b8-5+
InChIKeyLCTZCAFYTWTNBP-VMPITWQZSA-N
MW336.36 g/mol
LogP2.25
Rot. Bonds7

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2552580) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2552580
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O4/c1-12(2)9-10-19-17(23)20-15(21)11-24-16(22)8-5-13-3-6-14(18)7-4-13/h3-8,12H,9-11H2,1-2H3,(H2,19,20,21,23)/b8-5+
InChIKeyLCTZCAFYTWTNBP-VMPITWQZSA-N
XLogP2.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.25
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

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997165
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872590
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935200
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333956
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663810
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41358904
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2552580) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(C)CCNC(=O)NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is LCTZCAFYTWTNBP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-12(2)9-10-19-17(23)20-15(21)11-24-16(22)8-5-13-3-6-14(18)7-4-13/h3-8,12H,9-11H2,1-2H3,(H2,19,20,21,23)/b8-5+.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 336.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2552580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).