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

C16H22N2O4 — CID 17488997

IUPACmethyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1
InChIInChI=1S/C16H22N2O4/c1-9-13(11(3)19)10(2)17-14(9)15(20)18-7-5-12(6-8-18)16(21)22-4/h12,17H,5-8H2,1-4H3
InChIKeyFCFXOBGQPDMSES-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.86
Rot. Bonds3

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

methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate (PubChem CID 17488997) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
PubChem CID17488997
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1
InChIInChI=1S/C16H22N2O4/c1-9-13(11(3)19)10(2)17-14(9)15(20)18-7-5-12(6-8-18)16(21)22-4/h12,17H,5-8H2,1-4H3
InChIKeyFCFXOBGQPDMSES-UHFFFAOYSA-N
XLogP1.86
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 47080411
1-[2,4-dimethyl-5-(4-phenoxypiperidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 47071181
methyl 1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754778
ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42898291
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
1-[2,4-dimethyl-5-[(2S)-2-methylmorpholine-4-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 33311355
1-[5-(2-ethylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 47101065
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 87042325
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)piperidine-4-carboxylate
CID 43431338
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate (CID 17488997) is methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1.
What is the InChIKey of methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is FCFXOBGQPDMSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9-13(11(3)19)10(2)17-14(9)15(20)18-7-5-12(6-8-18)16(21)22-4/h12,17H,5-8H2,1-4H3.
What are the key properties of methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate?
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 17488997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).