1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid

C18H25NO4S — CID 119251103

IUPAC1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(SCC(=O)N2CCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO4S/c1-17(2,3)13-4-6-14(7-5-13)24-12-15(20)19-10-8-18(23,9-11-19)16(21)22/h4-7,23H,8-12H2,1-3H3,(H,21,22)
InChIKeyLNCUULGPVWVMDF-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.51
Rot. Bonds4

About 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid

1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251103) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251103
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(SCC(=O)N2CCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO4S/c1-17(2,3)13-4-6-14(7-5-13)24-12-15(20)19-10-8-18(23,9-11-19)16(21)22/h4-7,23H,8-12H2,1-3H3,(H,21,22)
InChIKeyLNCUULGPVWVMDF-UHFFFAOYSA-N
XLogP2.51
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119251292
1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251479
2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561580
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630
methyl 1-[2-(4-tert-butylphenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 78764482
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250959
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
2-[4-[2-(4-tert-butylphenyl)sulfanylacetyl]morpholin-2-yl]acetic acid
CID 119247943
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 107406374
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 24683506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251103) is 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid is CC(C)(C)c1ccc(SCC(=O)N2CCC(O)(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is LNCUULGPVWVMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-17(2,3)13-4-6-14(7-5-13)24-12-15(20)19-10-8-18(23,9-11-19)16(21)22/h4-7,23H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).