amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate

C18H24N2O7S — CID 70062330

IUPACamino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate
SMILESCC(C)(O)C#CCOc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)ON)cc1
InChIInChI=1S/C18H24N2O7S/c1-18(2,23)10-3-11-26-14-5-7-15(8-6-14)28(24,25)20-12-13(21)4-9-16(20)17(22)27-19/h5-8,13,16,21,23H,4,9,11-12,19H2,1-2H3
InChIKeyRRWIWVDYUXBJCK-UHFFFAOYSA-N
MW412.46 g/mol
LogP-0.23
Rot. Bonds5

About amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate

amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate (PubChem CID 70062330) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameamino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate
PubChem CID70062330
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Nameamino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate
SMILESCC(C)(O)C#CCOc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)ON)cc1
InChIInChI=1S/C18H24N2O7S/c1-18(2,23)10-3-11-26-14-5-7-15(8-6-14)28(24,25)20-12-13(21)4-9-16(20)17(22)27-19/h5-8,13,16,21,23H,4,9,11-12,19H2,1-2H3
InChIKeyRRWIWVDYUXBJCK-UHFFFAOYSA-N
XLogP-0.23
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 22464233
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324
5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333750
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333821
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
CID 141189988
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
CID 12016687
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830

Frequently Asked Questions

What is the IUPAC name of amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate?
The IUPAC name of amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate (CID 70062330) is amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate?
The canonical SMILES for amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate is CC(C)(O)C#CCOc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)ON)cc1.
What is the InChIKey of amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate?
The InChIKey is RRWIWVDYUXBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-18(2,23)10-3-11-26-14-5-7-15(8-6-14)28(24,25)20-12-13(21)4-9-16(20)17(22)27-19/h5-8,13,16,21,23H,4,9,11-12,19H2,1-2H3.
What are the key properties of amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate?
amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate has a molecular weight of 412.46 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 70062330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).