4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid

C22H26N2O4 — CID 175660741

IUPAC4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(C(=O)O)cc3)cn2)CC1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-12-10-16(11-13-24)19-9-8-18(14-23-19)15-4-6-17(7-5-15)20(25)26/h4-9,14,16H,10-13H2,1-3H3,(H,25,26)
InChIKeyJJMGBKICSMDOAO-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.56
Rot. Bonds3

About 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid

4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid (PubChem CID 175660741) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
PubChem CID175660741
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(C(=O)O)cc3)cn2)CC1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-12-10-16(11-13-24)19-9-8-18(14-23-19)15-4-6-17(7-5-15)20(25)26/h4-9,14,16H,10-13H2,1-3H3,(H,25,26)
InChIKeyJJMGBKICSMDOAO-UHFFFAOYSA-N
XLogP4.56
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid with MolForge

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Related Compounds

6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 4-(5-amino-2-pyridinyl)piperidine-1-carboxylate;oxalic acid
CID 74892502
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl 4-(5-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230393
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 141468048
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
3-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]-3-pyridinyl]benzoic acid
CID 175660676

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid (CID 175660741) is 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(C(=O)O)cc3)cn2)CC1.
What is the InChIKey of 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid?
The InChIKey is JJMGBKICSMDOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-12-10-16(11-13-24)19-9-8-18(14-23-19)15-4-6-17(7-5-15)20(25)26/h4-9,14,16H,10-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid?
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 175660741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).