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

C18H25NO4S — CID 84750863

IUPAC3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(SCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H25NO4S/c1-18(2,3)23-17(22)19-9-5-8-15(11-19)24-12-13-6-4-7-14(10-13)16(20)21/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyUFCXXJJQMMPSFY-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.02
Rot. Bonds4

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

3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 84750863) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
PubChem CID84750863
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(SCc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H25NO4S/c1-18(2,3)23-17(22)19-9-5-8-15(11-19)24-12-13-6-4-7-14(10-13)16(20)21/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,20,21)
InChIKeyUFCXXJJQMMPSFY-UHFFFAOYSA-N
XLogP4.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
CID 97031858
tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
CID 167122258
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid (CID 84750863) is 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid is CC(C)(C)OC(=O)N1CCCC(SCc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is UFCXXJJQMMPSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-18(2,3)23-17(22)19-9-5-8-15(11-19)24-12-13-6-4-7-14(10-13)16(20)21/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid?
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 351.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 84750863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).