4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid

C18H21NO5S — CID 23513865

IUPAC4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid
SMILESCC#CCOc1ccc(SCC2(C(=O)O)CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C18H21NO5S/c1-2-3-12-24-14-4-6-15(7-5-14)25-13-18(16(20)21)8-10-19(11-9-18)17(22)23/h4-7H,8-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyXXGKVOQKJXBWRW-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.03
Rot. Bonds6

About 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid

4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid (PubChem CID 23513865) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid
PubChem CID23513865
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid
SMILESCC#CCOc1ccc(SCC2(C(=O)O)CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C18H21NO5S/c1-2-3-12-24-14-4-6-15(7-5-14)25-13-18(16(20)21)8-10-19(11-9-18)17(22)23/h4-7H,8-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyXXGKVOQKJXBWRW-UHFFFAOYSA-N
XLogP3.03
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
CID 23513847
2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 87599818
2-(4-but-2-ynoxyphenyl)sulfanyl-N-hydroxy-2-phenylacetamide
CID 10268288
5-but-2-ynoxypyridine-2-carboxylic acid
CID 67979507
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 23513886
4-(4-but-2-ynoxyphenyl)sulfonyl-1-carbamoyl-3-[(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 70140646
[4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid
CID 18686349
4-propylpiperidine-1,4-dicarboxylic acid
CID 91190681
4-[4-(4-ethoxyphenyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 67084559
1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol
CID 57280192
1-[(3-bromophenyl)sulfanylmethyl]cyclopropane-1-carboxylic acid
CID 84814036
4-(chloromethyl)piperidine-1,4-dicarboxylic acid
CID 123497269

Frequently Asked Questions

What is the IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid (CID 23513865) is 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid is CC#CCOc1ccc(SCC2(C(=O)O)CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid?
The InChIKey is XXGKVOQKJXBWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-2-3-12-24-14-4-6-15(7-5-14)25-13-18(16(20)21)8-10-19(11-9-18)17(22)23/h4-7H,8-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid?
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid has a molecular weight of 363.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 23513865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).