methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C18H28N2O4 — CID 87042325

IUPACmethyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(OCC(C)C)CC2)c1C
InChIInChI=1S/C18H28N2O4/c1-11(2)10-24-14-6-8-20(9-7-14)17(21)16-12(3)15(13(4)19-16)18(22)23-5/h11,14,19H,6-10H2,1-5H3
InChIKeyOKYKQPDFLAMEBU-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.70
Rot. Bonds5

About methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 87042325) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID87042325
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(OCC(C)C)CC2)c1C
InChIInChI=1S/C18H28N2O4/c1-11(2)10-24-14-6-8-20(9-7-14)17(21)16-12(3)15(13(4)19-16)18(22)23-5/h11,14,19H,6-10H2,1-5H3
InChIKeyOKYKQPDFLAMEBU-UHFFFAOYSA-N
XLogP2.70
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94805657
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34350841
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
methyl 2,4-dimethyl-5-[4-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787453
methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94078393

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 87042325) is methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC(OCC(C)C)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OKYKQPDFLAMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11(2)10-24-14-6-8-20(9-7-14)17(21)16-12(3)15(13(4)19-16)18(22)23-5/h11,14,19H,6-10H2,1-5H3.
What are the key properties of methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 87042325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).