[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C23H30N2O3 — CID 46819171

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)N2CCC(C)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-16-10-12-24(13-11-16)22(26)19(4)28-23(27)21-14-17(2)25(18(21)3)15-20-8-6-5-7-9-20/h5-9,14,16,19H,10-13,15H2,1-4H3
InChIKeyKTYLJPUGXYEYBD-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.96
Rot. Bonds5

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46819171) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46819171
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)N2CCC(C)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-16-10-12-24(13-11-16)22(26)19(4)28-23(27)21-14-17(2)25(18(21)3)15-20-8-6-5-7-9-20/h5-9,14,16,19H,10-13,15H2,1-4H3
InChIKeyKTYLJPUGXYEYBD-UHFFFAOYSA-N
XLogP3.96
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062600
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119594525
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819165
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 7500336
[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 46819171) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OC(C)C(=O)N2CCC(C)CC2)c(C)n1Cc1ccccc1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is KTYLJPUGXYEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-16-10-12-24(13-11-16)22(26)19(4)28-23(27)21-14-17(2)25(18(21)3)15-20-8-6-5-7-9-20/h5-9,14,16,19H,10-13,15H2,1-4H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).