2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid

C15H16FNO3 — CID 119213312

IUPAC2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid
SMILESO=C(C/C=C/c1ccc(F)cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H16FNO3/c16-12-8-4-10(5-9-12)2-1-3-13(18)17-14(15(19)20)11-6-7-11/h1-2,4-5,8-9,11,14H,3,6-7H2,(H,17,18)(H,19,20)/b2-1+
InChIKeyGSCXRARYCBNUCK-OWOJBTEDSA-N
MW277.30 g/mol
LogP2.21
Rot. Bonds6

About 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid

2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid (PubChem CID 119213312) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid
PubChem CID119213312
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid
SMILESO=C(C/C=C/c1ccc(F)cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H16FNO3/c16-12-8-4-10(5-9-12)2-1-3-13(18)17-14(15(19)20)11-6-7-11/h1-2,4-5,8-9,11,14H,3,6-7H2,(H,17,18)(H,19,20)/b2-1+
InChIKeyGSCXRARYCBNUCK-OWOJBTEDSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]-4-methoxybutanoic acid
CID 120702690
2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119213131
2-[cyclopropyl-[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]propanoic acid
CID 119202497
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
CID 76954414
2-[(2-anilinoacetyl)amino]-2-cyclopropylacetic acid
CID 62696020
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
2-cyclopropyl-2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]acetic acid
CID 119214054
4-(4-fluorophenyl)-N-(3-hydroxy-3-phenylpropyl)but-3-enamide
CID 111719918
4-(4-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]but-3-enamide
CID 111594693
(E)-N-(1-cyclopropylethyl)-3-(4-fluorophenyl)prop-2-en-1-amine
CID 115751536
2-cyclopropyl-2-[(2,5-difluorophenyl)methylcarbamoylamino]acetic acid
CID 63792258
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid (CID 119213312) is 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid is O=C(C/C=C/c1ccc(F)cc1)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid?
The InChIKey is GSCXRARYCBNUCK-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-12-8-4-10(5-9-12)2-1-3-13(18)17-14(15(19)20)11-6-7-11/h1-2,4-5,8-9,11,14H,3,6-7H2,(H,17,18)(H,19,20)/b2-1+.
What are the key properties of 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid?
2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid has a molecular weight of 277.30 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid is sourced from PubChem (CID 119213312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).