methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate

C14H22FNO3 — CID 167783340

IUPACmethyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)(F)CC1CCCC1
InChIInChI=1S/C14H22FNO3/c1-14(15,10-11-6-3-4-7-11)13(18)16-9-5-8-12(17)19-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,16,18)/b8-5+
InChIKeyGFUPRMDCVGCJEN-VMPITWQZSA-N
MW271.33 g/mol
LogP2.14
Rot. Bonds6

About methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate

methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate (PubChem CID 167783340) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate
PubChem CID167783340
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Namemethyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)(F)CC1CCCC1
InChIInChI=1S/C14H22FNO3/c1-14(15,10-11-6-3-4-7-11)13(18)16-9-5-8-12(17)19-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,16,18)/b8-5+
InChIKeyGFUPRMDCVGCJEN-VMPITWQZSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate (CID 167783340) is methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C)(F)CC1CCCC1.
What is the InChIKey of methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate?
The InChIKey is GFUPRMDCVGCJEN-VMPITWQZSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-14(15,10-11-6-3-4-7-11)13(18)16-9-5-8-12(17)19-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,16,18)/b8-5+.
What are the key properties of methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate?
methyl (E)-4-[(3-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate has a molecular weight of 271.33 g/mol, XLogP of 2.14, 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-cyclopentyl-2-fluoro-2-methylpropanoyl)amino]but-2-enoate is sourced from PubChem (CID 167783340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).