phenyl 2-acetamido-3-(4-fluorophenyl)propanoate

C17H16FNO3 — CID 126842832

IUPACphenyl 2-acetamido-3-(4-fluorophenyl)propanoate
SMILESCC(=O)NC(Cc1ccc(F)cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H16FNO3/c1-12(20)19-16(11-13-7-9-14(18)10-8-13)17(21)22-15-5-3-2-4-6-15/h2-10,16H,11H2,1H3,(H,19,20)
InChIKeyPKISOLHSHYOQOF-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.48
Rot. Bonds5

About phenyl 2-acetamido-3-(4-fluorophenyl)propanoate

phenyl 2-acetamido-3-(4-fluorophenyl)propanoate (PubChem CID 126842832) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is phenyl 2-acetamido-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namephenyl 2-acetamido-3-(4-fluorophenyl)propanoate
PubChem CID126842832
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namephenyl 2-acetamido-3-(4-fluorophenyl)propanoate
SMILESCC(=O)NC(Cc1ccc(F)cc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H16FNO3/c1-12(20)19-16(11-13-7-9-14(18)10-8-13)17(21)22-15-5-3-2-4-6-15/h2-10,16H,11H2,1H3,(H,19,20)
InChIKeyPKISOLHSHYOQOF-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

D-Phenylalanine, (2S)-N-((2R)-2-(2-(3-aminopropyl)phenoxy)propyl)-2-cyclopropylglycyl-N-methyl-D-alanyl-4-fluoro-, (3->1)-lactam
CID 11526696
Acetyl-DL-phenylalanine beta-naphthyl ester
CID 98192
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
(6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11526745
(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970113
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926682
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926893
(3S,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926894
2-acetamido-3-(4-methoxyphenyl)propanoic Acid
CID 3394278
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611
(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-4-methylpentanoate
CID 72200381

Frequently Asked Questions

What is the IUPAC name of phenyl 2-acetamido-3-(4-fluorophenyl)propanoate?
The IUPAC name of phenyl 2-acetamido-3-(4-fluorophenyl)propanoate (CID 126842832) is phenyl 2-acetamido-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for phenyl 2-acetamido-3-(4-fluorophenyl)propanoate?
The canonical SMILES for phenyl 2-acetamido-3-(4-fluorophenyl)propanoate is CC(=O)NC(Cc1ccc(F)cc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-acetamido-3-(4-fluorophenyl)propanoate?
The InChIKey is PKISOLHSHYOQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-12(20)19-16(11-13-7-9-14(18)10-8-13)17(21)22-15-5-3-2-4-6-15/h2-10,16H,11H2,1H3,(H,19,20).
What are the key properties of phenyl 2-acetamido-3-(4-fluorophenyl)propanoate?
phenyl 2-acetamido-3-(4-fluorophenyl)propanoate has a molecular weight of 301.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetamido-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 126842832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).