methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate

C11H16FNO3 — CID 167983507

IUPACmethyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(F)CC1CC1
InChIInChI=1S/C11H16FNO3/c1-16-10(14)3-2-6-13-11(15)9(12)7-8-4-5-8/h2-3,8-9H,4-7H2,1H3,(H,13,15)/b3-2+
InChIKeyYFLNKCVPASVDBO-NSCUHMNNSA-N
MW229.25 g/mol
LogP0.97
Rot. Bonds6

About methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate

methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate (PubChem CID 167983507) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate
PubChem CID167983507
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Namemethyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(F)CC1CC1
InChIInChI=1S/C11H16FNO3/c1-16-10(14)3-2-6-13-11(15)9(12)7-8-4-5-8/h2-3,8-9H,4-7H2,1H3,(H,13,15)/b3-2+
InChIKeyYFLNKCVPASVDBO-NSCUHMNNSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
methyl (E)-4-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)amino]but-2-enoate
CID 154876819
methyl (E)-4-[(3-cyclohexyl-2-fluoropropanoyl)amino]but-2-enoate
CID 154876841
methyl (E)-4-[(5,5-difluorospiro[2.3]hexane-2-carbonyl)amino]but-2-enoate
CID 154876919
methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate
CID 167783340
methyl (E)-4-[3-(3,3-difluorocyclobutyl)propanoylamino]but-2-enoate
CID 167966677
methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate
CID 118667834
methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 135137858
Methyl 4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate
CID 136561250
methyl (E)-4-(2-cyclopropylpropanoylamino)-2-methylbut-2-enoate
CID 137951065
methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate
CID 154876830
Methyl 4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 168318393

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate (CID 167983507) is methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(F)CC1CC1.
What is the InChIKey of methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate?
The InChIKey is YFLNKCVPASVDBO-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-16-10(14)3-2-6-13-11(15)9(12)7-8-4-5-8/h2-3,8-9H,4-7H2,1H3,(H,13,15)/b3-2+.
What are the key properties of methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate?
methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate has a molecular weight of 229.25 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3-cyclopropyl-2-fluoropropanoyl)amino]but-2-enoate is sourced from PubChem (CID 167983507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).