4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid

C22H33NO5 — CID 68534159

IUPAC4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(COc2cc(C(C)(C)C)ccc2C(=O)O)C1
InChIInChI=1S/C22H33NO5/c1-21(2,3)16-9-10-17(19(24)25)18(12-16)27-14-15-8-7-11-23(13-15)20(26)28-22(4,5)6/h9-10,12,15H,7-8,11,13-14H2,1-6H3,(H,24,25)
InChIKeyUNEDXKITDXAEPX-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.71
Rot. Bonds4

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

4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid (PubChem CID 68534159) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
PubChem CID68534159
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(COc2cc(C(C)(C)C)ccc2C(=O)O)C1
InChIInChI=1S/C22H33NO5/c1-21(2,3)16-9-10-17(19(24)25)18(12-16)27-14-15-8-7-11-23(13-15)20(26)28-22(4,5)6/h9-10,12,15H,7-8,11,13-14H2,1-6H3,(H,24,25)
InChIKeyUNEDXKITDXAEPX-UHFFFAOYSA-N
XLogP4.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid with MolForge

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Related Compounds

tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid
CID 66523371
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
CID 165416509

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid (CID 68534159) is 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid is CC(C)(C)OC(=O)N1CCCC(COc2cc(C(C)(C)C)ccc2C(=O)O)C1.
What is the InChIKey of 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid?
The InChIKey is UNEDXKITDXAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-21(2,3)16-9-10-17(19(24)25)18(12-16)27-14-15-8-7-11-23(13-15)20(26)28-22(4,5)6/h9-10,12,15H,7-8,11,13-14H2,1-6H3,(H,24,25).
What are the key properties of 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid?
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 68534159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).