4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid

C20H24N2O4 — CID 95867518

IUPAC4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)[C@H](C)n2cccc2)CC1
InChIInChI=1S/C20H24N2O4/c1-15-7-3-4-8-17(15)26-20(19(24)25)9-13-22(14-10-20)18(23)16(2)21-11-5-6-12-21/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyWGEUQGLHJPIMDC-INIZCTEOSA-N
MW356.42 g/mol
LogP2.88
Rot. Bonds5

About 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid

4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid (PubChem CID 95867518) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid
PubChem CID95867518
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)[C@H](C)n2cccc2)CC1
InChIInChI=1S/C20H24N2O4/c1-15-7-3-4-8-17(15)26-20(19(24)25)9-13-22(14-10-20)18(23)16(2)21-11-5-6-12-21/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKeyWGEUQGLHJPIMDC-INIZCTEOSA-N
XLogP2.88
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 56901351
1-[2-(dimethylamino)acetyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 56905537
4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
CID 95862242
1-[(2R)-2-amino-3-methylbutanoyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
CID 56893029
1-[3-(furan-2-yl)propanoyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 56886349
4-(2-methylphenoxy)-1-(oxolane-2-carbonyl)piperidine-4-carboxylic acid
CID 56889702
4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 56907332
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 95896346
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
CID 70718212
4-(4-fluoro-2-methylphenoxy)-1-(2-methoxyacetyl)piperidine-4-carboxylic acid
CID 56882480
4-(2-fluorophenoxy)-1-(furan-3-carbonyl)piperidine-4-carboxylic acid
CID 56883286
4-(2-propan-2-ylphenoxy)oxane-4-carboxylic acid
CID 116821117

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid (CID 95867518) is 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid is Cc1ccccc1OC1(C(=O)O)CCN(C(=O)[C@H](C)n2cccc2)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid?
The InChIKey is WGEUQGLHJPIMDC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15-7-3-4-8-17(15)26-20(19(24)25)9-13-22(14-10-20)18(23)16(2)21-11-5-6-12-21/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid?
4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95867518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).