3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid

C12H11ClFNO3 — CID 43354904

IUPAC3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFNO3/c13-9-2-1-3-10(14)8(9)4-5-11(16)15-7-6-12(17)18/h1-5H,6-7H2,(H,15,16)(H,17,18)/b5-4+
InChIKeyUUPNZHBICWLXPA-SNAWJCMRSA-N
MW271.67 g/mol
LogP2.08
Rot. Bonds5

About 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 43354904) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID43354904
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFNO3/c13-9-2-1-3-10(14)8(9)4-5-11(16)15-7-6-12(17)18/h1-5H,6-7H2,(H,15,16)(H,17,18)/b5-4+
InChIKeyUUPNZHBICWLXPA-SNAWJCMRSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid (CID 43354904) is 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is UUPNZHBICWLXPA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c13-9-2-1-3-10(14)8(9)4-5-11(16)15-7-6-12(17)18/h1-5H,6-7H2,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 271.67 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 43354904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).