2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid

C22H30N2O7S — CID 87599818

IUPAC2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O)C(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H30N2O7S/c1-5-6-13-31-16-7-9-17(10-8-16)32(29,30)15-22(19(25)23-28)11-12-24(20(26)27)18(14-22)21(2,3)4/h7-10,18,28H,11-15H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyMABHKMFIBSCWCR-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.54
Rot. Bonds6

About 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid

2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid (PubChem CID 87599818) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
PubChem CID87599818
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Name2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid
SMILESCC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O)C(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H30N2O7S/c1-5-6-13-31-16-7-9-17(10-8-16)32(29,30)15-22(19(25)23-28)11-12-24(20(26)27)18(14-22)21(2,3)4/h7-10,18,28H,11-15H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyMABHKMFIBSCWCR-UHFFFAOYSA-N
XLogP2.54
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid (CID 87599818) is 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid is CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O)C(C(C)(C)C)C2)cc1.
What is the InChIKey of 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid?
The InChIKey is MABHKMFIBSCWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-5-6-13-31-16-7-9-17(10-8-16)32(29,30)15-22(19(25)23-28)11-12-24(20(26)27)18(14-22)21(2,3)4/h7-10,18,28H,11-15H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid has a molecular weight of 466.56 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87599818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).