4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid

C24H31NO5S — CID 175389009

IUPAC4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2CC(C)(C)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C24H31NO5S/c1-18-8-10-22(11-9-18)31(28,29)30-17-20-7-5-4-6-19(20)16-24(2,3)21-12-14-25(15-13-21)23(26)27/h4-11,21H,12-17H2,1-3H3,(H,26,27)
InChIKeySCUGFZWUPCMDQA-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.86
Rot. Bonds7

About 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid

4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid (PubChem CID 175389009) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
PubChem CID175389009
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2CC(C)(C)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C24H31NO5S/c1-18-8-10-22(11-9-18)31(28,29)30-17-20-7-5-4-6-19(20)16-24(2,3)21-12-14-25(15-13-21)23(26)27/h4-11,21H,12-17H2,1-3H3,(H,26,27)
InChIKeySCUGFZWUPCMDQA-UHFFFAOYSA-N
XLogP4.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 87389318
(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid
CID 175316522
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid (CID 175389009) is 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCc2ccccc2CC(C)(C)C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is SCUGFZWUPCMDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18-8-10-22(11-9-18)31(28,29)30-17-20-7-5-4-6-19(20)16-24(2,3)21-12-14-25(15-13-21)23(26)27/h4-11,21H,12-17H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid?
4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 445.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175389009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).