ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C22H33N3O4 — CID 46330357

IUPACethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C22H33N3O4/c1-5-29-22(28)18-15(3)19(23-16(18)4)21(27)25-12-8-17(9-13-25)14(2)20(26)24-10-6-7-11-24/h14,17,23H,5-13H2,1-4H3
InChIKeyXNKJBBLTAAZYOK-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 46330357) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID46330357
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C22H33N3O4/c1-5-29-22(28)18-15(3)19(23-16(18)4)21(27)25-12-8-17(9-13-25)14(2)20(26)24-10-6-7-11-24/h14,17,23H,5-13H2,1-4H3
InChIKeyXNKJBBLTAAZYOK-UHFFFAOYSA-N
XLogP2.92
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871405
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 5-[4-[(2S)-1-[2-(azepan-1-yl)ethylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871417
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46330363
ethyl 2,4-dimethyl-5-[4-[1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330365
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41440497
2-O-ethyl 4-O-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9453556
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 46330357) is ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCCC3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XNKJBBLTAAZYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-5-29-22(28)18-15(3)19(23-16(18)4)21(27)25-12-8-17(9-13-25)14(2)20(26)24-10-6-7-11-24/h14,17,23H,5-13H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46330357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).