(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

C13H16N2O6S — CID 122105454

IUPAC(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6S/c1-9-12(13(16)17)3-2-8-14(9)22(20,21)11-6-4-10(5-7-11)15(18)19/h4-7,9,12H,2-3,8H2,1H3,(H,16,17)/t9-,12-/m1/s1
InChIKeyPICGDKCARVEZIZ-BXKDBHETSA-N
MW328.35 g/mol
LogP1.47
Rot. Bonds4

About (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105454) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105454
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6S/c1-9-12(13(16)17)3-2-8-14(9)22(20,21)11-6-4-10(5-7-11)15(18)19/h4-7,9,12H,2-3,8H2,1H3,(H,16,17)/t9-,12-/m1/s1
InChIKeyPICGDKCARVEZIZ-BXKDBHETSA-N
XLogP1.47
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-(4-ethenylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104769
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
(2R,3R)-1-(4-cyano-3-fluorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104727
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
(2R,3R)-2-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105350
(2R,3R)-1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105070
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
(2R,3R)-1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105446
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105454) is (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is PICGDKCARVEZIZ-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-9-12(13(16)17)3-2-8-14(9)22(20,21)11-6-4-10(5-7-11)15(18)19/h4-7,9,12H,2-3,8H2,1H3,(H,16,17)/t9-,12-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).