(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid

C16H18FNO3 — CID 120693134

IUPAC(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C16H18FNO3/c1-2-3-4-13(14(19)20)18-15(21)16(9-10-16)11-5-7-12(17)8-6-11/h2-3,5-8,13H,4,9-10H2,1H3,(H,18,21)(H,19,20)/b3-2+
InChIKeyPTBAVDFHPYCHJE-NSCUHMNNSA-N
MW291.32 g/mol
LogP2.39
Rot. Bonds6

About (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid

(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid (PubChem CID 120693134) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid
PubChem CID120693134
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1(c2ccc(F)cc2)CC1)C(=O)O
InChIInChI=1S/C16H18FNO3/c1-2-3-4-13(14(19)20)18-15(21)16(9-10-16)11-5-7-12(17)8-6-11/h2-3,5-8,13H,4,9-10H2,1H3,(H,18,21)(H,19,20)/b3-2+
InChIKeyPTBAVDFHPYCHJE-NSCUHMNNSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-hydroxypropanoic acid
CID 80751083
(E)-2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]hex-4-enoic acid
CID 120692958
(2R)-4-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid
CID 107821490
2-[[1-(4-fluorophenyl)cyclopentanecarbonyl]amino]-3-hydroxypropanoic acid
CID 138031119
2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 43467516
(E)-2-[2-(4-fluorophenyl)butanoylamino]hex-4-enoic acid
CID 120692963
1-(4-fluorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)cyclopropane-1-carboxamide
CID 79252560
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104906047
3-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxypropanoic acid
CID 106107057
(2S)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
(E)-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]hex-4-enoic acid
CID 120692865

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid (CID 120693134) is (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1(c2ccc(F)cc2)CC1)C(=O)O.
What is the InChIKey of (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid?
The InChIKey is PTBAVDFHPYCHJE-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-2-3-4-13(14(19)20)18-15(21)16(9-10-16)11-5-7-12(17)8-6-11/h2-3,5-8,13H,4,9-10H2,1H3,(H,18,21)(H,19,20)/b3-2+.
What are the key properties of (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid has a molecular weight of 291.32 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).