methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate

C12H14FNO2 — CID 103257163

IUPACmethyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO2/c1-9(14-8-7-12(15)16-2)10-3-5-11(13)6-4-10/h3-9,14H,1-2H3/b8-7+/t9-/m0/s1
InChIKeyXAHSAYGPXZLOSC-FLOXNTQESA-N
MW223.25 g/mol
LogP2.16
Rot. Bonds4

About methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate

methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate (PubChem CID 103257163) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
PubChem CID103257163
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate
SMILESCOC(=O)/C=C/N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO2/c1-9(14-8-7-12(15)16-2)10-3-5-11(13)6-4-10/h3-9,14H,1-2H3/b8-7+/t9-/m0/s1
InChIKeyXAHSAYGPXZLOSC-FLOXNTQESA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.16
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

(E)-3-[1-(4-fluorophenyl)ethylamino]prop-2-enoic acid
CID 103244297
methyl (E)-3-[[(1R)-1-pyridin-3-ylethyl]amino]prop-2-enoate
CID 103258260
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
methyl (E)-3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]prop-2-enoate
CID 103260159
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
CID 103257173
methyl 3-(2,4-difluorophenyl)sulfanylprop-2-enoate
CID 79889088
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81347234
2-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxybutanamide
CID 81350017
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate (CID 103257163) is methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate is COC(=O)/C=C/N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate?
The InChIKey is XAHSAYGPXZLOSC-FLOXNTQESA-N. The full InChI is InChI=1S/C12H14FNO2/c1-9(14-8-7-12(15)16-2)10-3-5-11(13)6-4-10/h3-9,14H,1-2H3/b8-7+/t9-/m0/s1.
What are the key properties of methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate?
methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate has a molecular weight of 223.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]prop-2-enoate is sourced from PubChem (CID 103257163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).