4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid

C20H24N2O3 — CID 97208045

IUPAC4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCC(=O)c1cc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)n(C)c1
InChIInChI=1S/C20H24N2O3/c1-14(23)18-10-19(21(2)11-18)13-22-9-3-4-17(12-22)15-5-7-16(8-6-15)20(24)25/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyZMBHBGBQGUILTL-KRWDZBQOSA-N
MW340.42 g/mol
LogP3.31
Rot. Bonds5

About 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid

4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97208045) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97208045
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCC(=O)c1cc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)n(C)c1
InChIInChI=1S/C20H24N2O3/c1-14(23)18-10-19(21(2)11-18)13-22-9-3-4-17(12-22)15-5-7-16(8-6-15)20(24)25/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyZMBHBGBQGUILTL-KRWDZBQOSA-N
XLogP3.31
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid with MolForge

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Related Compounds

1-[1-methyl-5-[[(3R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]pyrrol-3-yl]ethanone
CID 99961813
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
CID 99942167
4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201831
1-[5-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
CID 70781287
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
1-[5-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]-1-methylpyrrol-3-yl]ethanone
CID 131943324
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
CID 97210621
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
4-[(3R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 97194980
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid (CID 97208045) is 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid is CC(=O)c1cc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)n(C)c1.
What is the InChIKey of 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is ZMBHBGBQGUILTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(23)18-10-19(21(2)11-18)13-22-9-3-4-17(12-22)15-5-7-16(8-6-15)20(24)25/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid?
4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97208045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).