ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate

C22H28N2O3 — CID 46342918

IUPACethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC(c2ccccc2C)n2cccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-3-27-22(26)18-10-14-24(15-11-18)21(25)16-20(23-12-6-7-13-23)19-9-5-4-8-17(19)2/h4-9,12-13,18,20H,3,10-11,14-16H2,1-2H3
InChIKeyNGOLULKPSSPJAJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.58
Rot. Bonds6

About ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate

ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate (PubChem CID 46342918) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate
PubChem CID46342918
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CC(c2ccccc2C)n2cccc2)CC1
InChIInChI=1S/C22H28N2O3/c1-3-27-22(26)18-10-14-24(15-11-18)21(25)16-20(23-12-6-7-13-23)19-9-5-4-8-17(19)2/h4-9,12-13,18,20H,3,10-11,14-16H2,1-2H3
InChIKeyNGOLULKPSSPJAJ-UHFFFAOYSA-N
XLogP3.58
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylpiperazin-1-yl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropan-1-one
CID 46342958
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CID 45234120
ethyl 1-[4-(2-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 110676268
ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[3-(1-methylindol-3-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 42774746
ethyl 1-[3-(4-iodophenyl)propanoyl]piperidine-4-carboxylate
CID 71514462
1-[3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470608
ethyl 1-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]piperidine-4-carboxylate
CID 30267760
ethyl 1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxylate
CID 110675706
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate (CID 46342918) is ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CC(c2ccccc2C)n2cccc2)CC1.
What is the InChIKey of ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate?
The InChIKey is NGOLULKPSSPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-27-22(26)18-10-14-24(15-11-18)21(25)16-20(23-12-6-7-13-23)19-9-5-4-8-17(19)2/h4-9,12-13,18,20H,3,10-11,14-16H2,1-2H3.
What are the key properties of ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-methylphenyl)-3-pyrrol-1-ylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46342918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).