(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid

C19H22N2O6S — CID 70216579

IUPAC(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESNOC1CC[C@H](C(=O)O)N(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C19H22N2O6S/c20-27-16-8-11-18(19(22)23)21(12-16)28(24,25)17-9-6-15(7-10-17)26-13-14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-13,20H2,(H,22,23)/t16?,18-/m1/s1
InChIKeyBGNWRZTZJLWHFJ-UHUGOGIASA-N
MW406.46 g/mol
LogP1.76
Rot. Bonds7

About (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid

(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 70216579) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID70216579
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESNOC1CC[C@H](C(=O)O)N(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C19H22N2O6S/c20-27-16-8-11-18(19(22)23)21(12-16)28(24,25)17-9-6-15(7-10-17)26-13-14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-13,20H2,(H,22,23)/t16?,18-/m1/s1
InChIKeyBGNWRZTZJLWHFJ-UHUGOGIASA-N
XLogP1.76
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333750
1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
CID 18333820
4-hydroxy-1-[4-[(2-phenylphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333696
(2R)-1-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66700307
(2R)-3-(benzenesulfonyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine
CID 983220
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333821
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
N-[4-[[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1026068
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324

Frequently Asked Questions

What is the IUPAC name of (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid (CID 70216579) is (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid is NOC1CC[C@H](C(=O)O)N(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is BGNWRZTZJLWHFJ-UHUGOGIASA-N. The full InChI is InChI=1S/C19H22N2O6S/c20-27-16-8-11-18(19(22)23)21(12-16)28(24,25)17-9-6-15(7-10-17)26-13-14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-13,20H2,(H,22,23)/t16?,18-/m1/s1.
What are the key properties of (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid?
(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 70216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).