2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid

C14H16FNO3 — CID 60830344

IUPAC2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C14H16FNO3/c1-10(2)16(9-14(18)19)13(17)7-6-11-4-3-5-12(15)8-11/h3-8,10H,9H2,1-2H3,(H,18,19)/b7-6+
InChIKeyVFVUFFXQIQFBAX-VOTSOKGWSA-N
MW265.28 g/mol
LogP2.16
Rot. Bonds5

About 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid (PubChem CID 60830344) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
PubChem CID60830344
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C14H16FNO3/c1-10(2)16(9-14(18)19)13(17)7-6-11-4-3-5-12(15)8-11/h3-8,10H,9H2,1-2H3,(H,18,19)/b7-6+
InChIKeyVFVUFFXQIQFBAX-VOTSOKGWSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.16
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

3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-methylamino]propanoic acid
CID 60989553
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 115343538
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
(E)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 96533240
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60830331
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
2-[2-(3-fluorophenyl)propanoyl-propan-2-ylamino]acetic acid
CID 119198714
(E)-3-(3-fluorophenyl)-N-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 84554353
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 40605985
(E)-3-(3-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]-N-methylprop-2-enamide
CID 115759765
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]-propan-2-ylamino]acetic acid
CID 60832393

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid (CID 60830344) is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
The InChIKey is VFVUFFXQIQFBAX-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-10(2)16(9-14(18)19)13(17)7-6-11-4-3-5-12(15)8-11/h3-8,10H,9H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid?
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid has a molecular weight of 265.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60830344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).