methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate

C14H18FNO2 — CID 103257173

IUPACmethyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CN[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-10(14(17)18-3)8-9-16-11(2)12-4-6-13(15)7-5-12/h4-8,11,16H,9H2,1-3H3/b10-8+/t11-/m0/s1
InChIKeyYABUZOMOIMOVIY-UQSGXBNBSA-N
MW251.30 g/mol
LogP2.60
Rot. Bonds5

About methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate

methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate (PubChem CID 103257173) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
PubChem CID103257173
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CN[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-10(14(17)18-3)8-9-16-11(2)12-4-6-13(15)7-5-12/h4-8,11,16H,9H2,1-3H3/b10-8+/t11-/m0/s1
InChIKeyYABUZOMOIMOVIY-UQSGXBNBSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.60
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

(Z)-4-[1-(4-fluorophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103244269
methyl (E)-4-[1-(2-fluorophenyl)ethylamino]-2-methylbut-2-enoate
CID 103728183
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
CID 103257177
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240177
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035
(E)-3-chloro-N-[1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 103912541
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
3-[1-(4-fluorophenyl)ethylamino]propanoic acid
CID 43087255
(E)-3-chloro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437925
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81347893
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate (CID 103257173) is methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CN[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate?
The InChIKey is YABUZOMOIMOVIY-UQSGXBNBSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(14(17)18-3)8-9-16-11(2)12-4-6-13(15)7-5-12/h4-8,11,16H,9H2,1-3H3/b10-8+/t11-/m0/s1.
What are the key properties of methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate?
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate has a molecular weight of 251.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103257173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).