2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid

C13H12FN3O3 — CID 108844185

IUPAC2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NCc1ccccc1F)C(=O)NCC(=O)O
InChIInChI=1S/C13H12FN3O3/c14-11-4-2-1-3-9(11)6-16-7-10(5-15)13(20)17-8-12(18)19/h1-4,7,16H,6,8H2,(H,17,20)(H,18,19)/b10-7-
InChIKeyRUPQNNPMVRCTFZ-YFHOEESVSA-N
MW277.26 g/mol
LogP0.52
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid (PubChem CID 108844185) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
PubChem CID108844185
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/NCc1ccccc1F)C(=O)NCC(=O)O
InChIInChI=1S/C13H12FN3O3/c14-11-4-2-1-3-9(11)6-16-7-10(5-15)13(20)17-8-12(18)19/h1-4,7,16H,6,8H2,(H,17,20)(H,18,19)/b10-7-
InChIKeyRUPQNNPMVRCTFZ-YFHOEESVSA-N
XLogP0.52
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.52
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

(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108837153
(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108862776
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzoic acid
CID 108816314
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820788
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853127
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824889
6-[[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845378
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819670
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860210
2-[[(Z)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enoyl]amino]acetic acid
CID 108844136
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108854320

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid (CID 108844185) is 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid is N#C/C(=C/NCc1ccccc1F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid?
The InChIKey is RUPQNNPMVRCTFZ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-11-4-2-1-3-9(11)6-16-7-10(5-15)13(20)17-8-12(18)19/h1-4,7,16H,6,8H2,(H,17,20)(H,18,19)/b10-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid has a molecular weight of 277.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).