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

C22H26N2O4 — CID 175660564

IUPAC3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccnc(-c3cccc(C(=O)O)c3)c2)C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-11-5-8-18(14-24)15-9-10-23-19(13-15)16-6-4-7-17(12-16)20(25)26/h4,6-7,9-10,12-13,18H,5,8,11,14H2,1-3H3,(H,25,26)
InChIKeyQCBKZPFQSHRLLZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.56
Rot. Bonds3

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

3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid (PubChem CID 175660564) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
PubChem CID175660564
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccnc(-c3cccc(C(=O)O)c3)c2)C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-11-5-8-18(14-24)15-9-10-23-19(13-15)16-6-4-7-17(12-16)20(25)26/h4,6-7,9-10,12-13,18H,5,8,11,14H2,1-3H3,(H,25,26)
InChIKeyQCBKZPFQSHRLLZ-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 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 169079163
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
3-[2-[(3R)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-4-pyridinyl]benzoic acid
CID 124965145
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-4,5-dihydro-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 70909045
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid (CID 175660564) is 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid is CC(C)(C)OC(=O)N1CCCC(c2ccnc(-c3cccc(C(=O)O)c3)c2)C1.
What is the InChIKey of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid?
The InChIKey is QCBKZPFQSHRLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(27)24-11-5-8-18(14-24)15-9-10-23-19(13-15)16-6-4-7-17(12-16)20(25)26/h4,6-7,9-10,12-13,18H,5,8,11,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid?
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-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 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 175660564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).