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

C16H18FNO3 — CID 43091960

IUPAC1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18FNO3/c17-13-6-4-5-12(11-13)7-8-14(19)18-16(15(20)21)9-2-1-3-10-16/h4-8,11H,1-3,9-10H2,(H,18,19)(H,20,21)/b8-7+
InChIKeyDXMVRULYBZDWCC-BQYQJAHWSA-N
MW291.32 g/mol
LogP2.74
Rot. Bonds4

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

1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43091960) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43091960
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18FNO3/c17-13-6-4-5-12(11-13)7-8-14(19)18-16(15(20)21)9-2-1-3-10-16/h4-8,11H,1-3,9-10H2,(H,18,19)(H,20,21)/b8-7+
InChIKeyDXMVRULYBZDWCC-BQYQJAHWSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.74
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-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 81158402
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519
1-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351025
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84562022
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530
1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427851
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]oxane-4-carboxylic acid
CID 115291461
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 43091960) is 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is O=C(/C=C/c1cccc(F)c1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DXMVRULYBZDWCC-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-13-6-4-5-12(11-13)7-8-14(19)18-16(15(20)21)9-2-1-3-10-16/h4-8,11H,1-3,9-10H2,(H,18,19)(H,20,21)/b8-7+.
What are the key properties of 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43091960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).