1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid

C20H29N3O7S — CID 70021824

IUPAC1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(COC2CCN(S(=O)(=O)C3CCN(C(N)=O)CC3(O)C(=O)O)CC2)cc1
InChIInChI=1S/C20H29N3O7S/c1-14-2-4-15(5-3-14)12-30-16-6-10-23(11-7-16)31(28,29)17-8-9-22(19(21)26)13-20(17,27)18(24)25/h2-5,16-17,27H,6-13H2,1H3,(H2,21,26)(H,24,25)
InChIKeyKMBPHIGXEIGXFE-UHFFFAOYSA-N
MW455.53 g/mol
LogP0.27
Rot. Bonds6

About 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid

1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 70021824) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID70021824
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(COC2CCN(S(=O)(=O)C3CCN(C(N)=O)CC3(O)C(=O)O)CC2)cc1
InChIInChI=1S/C20H29N3O7S/c1-14-2-4-15(5-3-14)12-30-16-6-10-23(11-7-16)31(28,29)17-8-9-22(19(21)26)13-20(17,27)18(24)25/h2-5,16-17,27H,6-13H2,1H3,(H2,21,26)(H,24,25)
InChIKeyKMBPHIGXEIGXFE-UHFFFAOYSA-N
XLogP0.27
TPSA150.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid (CID 70021824) is 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid is Cc1ccc(COC2CCN(S(=O)(=O)C3CCN(C(N)=O)CC3(O)C(=O)O)CC2)cc1.
What is the InChIKey of 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is KMBPHIGXEIGXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-14-2-4-15(5-3-14)12-30-16-6-10-23(11-7-16)31(28,29)17-8-9-22(19(21)26)13-20(17,27)18(24)25/h2-5,16-17,27H,6-13H2,1H3,(H2,21,26)(H,24,25).
What are the key properties of 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 455.53 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70021824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).