3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid

C13H12FN3O3 — CID 108817690

IUPAC3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C13H12FN3O3/c14-10-3-1-2-4-11(10)17-8-9(7-15)13(20)16-6-5-12(18)19/h1-4,8,17H,5-6H2,(H,16,20)(H,18,19)/b9-8-
InChIKeyVRXXMHVJPORMPE-HJWRWDBZSA-N
MW277.25 g/mol
LogP1.24
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817690) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817690
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccccc1F)C(=O)NCCC(=O)O
InChIInChI=1S/C13H12FN3O3/c14-10-3-1-2-4-11(10)17-8-9(7-15)13(20)16-6-5-12(18)19/h1-4,8,17H,5-6H2,(H,16,20)(H,18,19)/b9-8-
InChIKeyVRXXMHVJPORMPE-HJWRWDBZSA-N
XLogP1.24
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817702
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
(Z)-2-cyano-3-(2-fluoroanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833327
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
6-[[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845378
(Z)-2-cyano-3-(2-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849665

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid (CID 108817690) is 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid is N#C/C(=C/Nc1ccccc1F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is VRXXMHVJPORMPE-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-10-3-1-2-4-11(10)17-8-9(7-15)13(20)16-6-5-12(18)19/h1-4,8,17H,5-6H2,(H,16,20)(H,18,19)/b9-8-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).