(Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid

C12H14FN3O2 — CID 135245878

IUPAC(Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid
SMILESN/C(C(=O)O)=C(/C1CC1)N(N)c1ccccc1F
InChIInChI=1S/C12H14FN3O2/c13-8-3-1-2-4-9(8)16(15)11(7-5-6-7)10(14)12(17)18/h1-4,7H,5-6,14-15H2,(H,17,18)/b11-10-
InChIKeyBFBMKQFQIFFQQR-KHPPLWFESA-N
MW251.26 g/mol
LogP1.17
Rot. Bonds4

About (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid

(Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid (PubChem CID 135245878) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid
PubChem CID135245878
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name(Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid
SMILESN/C(C(=O)O)=C(/C1CC1)N(N)c1ccccc1F
InChIInChI=1S/C12H14FN3O2/c13-8-3-1-2-4-9(8)16(15)11(7-5-6-7)10(14)12(17)18/h1-4,7H,5-6,14-15H2,(H,17,18)/b11-10-
InChIKeyBFBMKQFQIFFQQR-KHPPLWFESA-N
XLogP1.17
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-(cyclopropanecarbonyl)-2-fluoroanilino]propanoic acid
CID 28764280
1-(2-fluorophenyl)-1-phenylurea
CID 150840267
methyl N-amino-N-(2-fluorophenyl)carbamate
CID 45119245
cyclopropyl-(2-fluorophenyl)methanone
CID 22750154
N-(2-fluorophenyl)-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 115150795
3-[ethyl-(2-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550638
1-(2-fluorophenoxy)-1-(2-fluorophenyl)urea
CID 90718032
N-(2-fluorophenyl)-N-(4-phenylpiperidin-4-yl)cyclopropanecarboxamide
CID 57204224
3-cyclopropyl-1-(2-fluorophenyl)-1-hydroxyurea
CID 12782787
3-[[ethyl-(2-fluorophenyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66030847
N-(2-fluorophenyl)-N-methylsulfonylcyclohexanecarboxamide
CID 10756566
2-(2-fluoro-N-methylanilino)cyclopropane-1-carboxylic acid
CID 117042623

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid (CID 135245878) is (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid is N/C(C(=O)O)=C(/C1CC1)N(N)c1ccccc1F.
What is the InChIKey of (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid?
The InChIKey is BFBMKQFQIFFQQR-KHPPLWFESA-N. The full InChI is InChI=1S/C12H14FN3O2/c13-8-3-1-2-4-9(8)16(15)11(7-5-6-7)10(14)12(17)18/h1-4,7H,5-6,14-15H2,(H,17,18)/b11-10-.
What are the key properties of (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid?
(Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(N-amino-2-fluoroanilino)-3-cyclopropylprop-2-enoic acid is sourced from PubChem (CID 135245878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).