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

C16H18ClNO3 — CID 43239133

IUPAC1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1Cl)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18ClNO3/c17-13-7-3-2-6-12(13)8-9-14(19)18-16(15(20)21)10-4-1-5-11-16/h2-3,6-9H,1,4-5,10-11H2,(H,18,19)(H,20,21)/b9-8+
InChIKeyFFJISRCGHSREPP-CMDGGOBGSA-N
MW307.78 g/mol
LogP3.26
Rot. Bonds4

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

1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 43239133) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID43239133
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1Cl)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H18ClNO3/c17-13-7-3-2-6-12(13)8-9-14(19)18-16(15(20)21)10-4-1-5-11-16/h2-3,6-9H,1,4-5,10-11H2,(H,18,19)(H,20,21)/b9-8+
InChIKeyFFJISRCGHSREPP-CMDGGOBGSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.26
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-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427851
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 67179833
1-(3-quinolin-8-ylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 91942315
1-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 67179836
1-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351025
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43091960
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519
3-(2-chlorophenyl)-N-cyclooctylprop-2-enamide
CID 966037
1-[[(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 75532233

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 43239133) is 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is O=C(/C=C/c1ccccc1Cl)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FFJISRCGHSREPP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-13-7-3-2-6-12(13)8-9-14(19)18-16(15(20)21)10-4-1-5-11-16/h2-3,6-9H,1,4-5,10-11H2,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43239133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).