(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid

C17H25NO5S — CID 141429069

IUPAC(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
SMILESCc1ccc(C2CCCN(C(=O)OC(C)(C)C)[C@@H]2S(=O)(=O)O)cc1
InChIInChI=1S/C17H25NO5S/c1-12-7-9-13(10-8-12)14-6-5-11-18(15(14)24(20,21)22)16(19)23-17(2,3)4/h7-10,14-15H,5-6,11H2,1-4H3,(H,20,21,22)/t14?,15-/m1/s1
InChIKeyOUUYEMCBTJMWQS-YSSOQSIOSA-N
MW355.46 g/mol
LogP3.32
Rot. Bonds2

About (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid

(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid (PubChem CID 141429069) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
PubChem CID141429069
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
SMILESCc1ccc(C2CCCN(C(=O)OC(C)(C)C)[C@@H]2S(=O)(=O)O)cc1
InChIInChI=1S/C17H25NO5S/c1-12-7-9-13(10-8-12)14-6-5-11-18(15(14)24(20,21)22)16(19)23-17(2,3)4/h7-10,14-15H,5-6,11H2,1-4H3,(H,20,21,22)/t14?,15-/m1/s1
InChIKeyOUUYEMCBTJMWQS-YSSOQSIOSA-N
XLogP3.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429067
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The IUPAC name of (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid (CID 141429069) is (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid.
What is the SMILES notation for (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The canonical SMILES for (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid is Cc1ccc(C2CCCN(C(=O)OC(C)(C)C)[C@@H]2S(=O)(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The InChIKey is OUUYEMCBTJMWQS-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12-7-9-13(10-8-12)14-6-5-11-18(15(14)24(20,21)22)16(19)23-17(2,3)4/h7-10,14-15H,5-6,11H2,1-4H3,(H,20,21,22)/t14?,15-/m1/s1.
What are the key properties of (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid has a molecular weight of 355.46 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid is sourced from PubChem (CID 141429069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).