1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

C22H27NO3S — CID 23048932

IUPAC1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1/C(=C/CCN1CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C22H27NO3S/c1-16-11-14-27-21(16)19(18-8-3-4-10-20(18)26-2)9-6-13-23-12-5-7-17(15-23)22(24)25/h3-4,8-11,14,17H,5-7,12-13,15H2,1-2H3,(H,24,25)/b19-9-
InChIKeyKAPDFYWLWZPJIZ-OCKHKDLRSA-N
MW385.53 g/mol
LogP4.68
Rot. Bonds7

About 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid

1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 23048932) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
PubChem CID23048932
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1/C(=C/CCN1CCCC(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C22H27NO3S/c1-16-11-14-27-21(16)19(18-8-3-4-10-20(18)26-2)9-6-13-23-12-5-7-17(15-23)22(24)25/h3-4,8-11,14,17H,5-7,12-13,15H2,1-2H3,(H,24,25)/b19-9-
InChIKeyKAPDFYWLWZPJIZ-OCKHKDLRSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
1-[4-(2-methoxyphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 71337839
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265773
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
1-[4-(2-methylphenyl)-4-(1-methylpyrazol-3-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54282670

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid (CID 23048932) is 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is COc1ccccc1/C(=C/CCN1CCCC(C(=O)O)C1)c1sccc1C.
What is the InChIKey of 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is KAPDFYWLWZPJIZ-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-16-11-14-27-21(16)19(18-8-3-4-10-20(18)26-2)9-6-13-23-12-5-7-17(15-23)22(24)25/h3-4,8-11,14,17H,5-7,12-13,15H2,1-2H3,(H,24,25)/b19-9-.
What are the key properties of 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid?
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23048932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).