1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid

C15H16FNO3 — CID 81362073

IUPAC1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H16FNO3/c16-12-5-2-1-4-11(12)6-7-13(18)17-10-15(14(19)20)8-3-9-15/h1-2,4-7H,3,8-10H2,(H,17,18)(H,19,20)/b7-6+
InChIKeyMHSQJRZHGUIHGI-VOTSOKGWSA-N
MW277.29 g/mol
LogP2.21
Rot. Bonds5

About 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81362073) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81362073
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1F)NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H16FNO3/c16-12-5-2-1-4-11(12)6-7-13(18)17-10-15(14(19)20)8-3-9-15/h1-2,4-7H,3,8-10H2,(H,17,18)(H,19,20)/b7-6+
InChIKeyMHSQJRZHGUIHGI-VOTSOKGWSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
1-[[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449820
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
1-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311973
1-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445885
1-[[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361760
(E)-3-(2-fluorophenyl)-N-prop-2-ynylprop-2-enamide
CID 39736966
(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 162657572
N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 123154586
(E)-3-(2-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059614
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
1-[[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 122108599

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 81362073) is 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(/C=C/c1ccccc1F)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is MHSQJRZHGUIHGI-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-12-5-2-1-4-11(12)6-7-13(18)17-10-15(14(19)20)8-3-9-15/h1-2,4-7H,3,8-10H2,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 277.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81362073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).