3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid

C13H14FNO3 — CID 60989553

IUPAC3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c1-15(8-7-13(17)18)12(16)6-5-10-3-2-4-11(14)9-10/h2-6,9H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyIFCNDOMKJFNZMH-AATRIKPKSA-N
MW251.26 g/mol
LogP1.77
Rot. Bonds5

About 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid

3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid (PubChem CID 60989553) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
PubChem CID60989553
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H14FNO3/c1-15(8-7-13(17)18)12(16)6-5-10-3-2-4-11(14)9-10/h2-6,9H,7-8H2,1H3,(H,17,18)/b6-5+
InChIKeyIFCNDOMKJFNZMH-AATRIKPKSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830344
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
(E)-3-(3-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759765
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 55742689
(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 96533240
methyl 3-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]propanoate
CID 54978951
4-[methyl-[3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 91943223
(E)-3-(3-fluorophenyl)-N-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 84554353
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
CID 82104134
(E)-N,N-bis(2-cyanoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 47148587

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid (CID 60989553) is 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid?
The InChIKey is IFCNDOMKJFNZMH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-15(8-7-13(17)18)12(16)6-5-10-3-2-4-11(14)9-10/h2-6,9H,7-8H2,1H3,(H,17,18)/b6-5+.
What are the key properties of 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid?
3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid is sourced from PubChem (CID 60989553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).