piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate

C16H25NO5S — CID 174656480

IUPACpiperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)cc1.O=C(O)N1CCCCC1
InChIInChI=1S/C10H14O3S.C6H11NO2/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10;8-6(9)7-4-2-1-3-5-7/h4-8H,1-3H3;1-5H2,(H,8,9)
InChIKeyDKCOBAFSOXEFTC-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.26
Rot. Bonds3

About piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate

piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate (PubChem CID 174656480) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepiperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
PubChem CID174656480
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Namepiperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C)cc1.O=C(O)N1CCCCC1
InChIInChI=1S/C10H14O3S.C6H11NO2/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10;8-6(9)7-4-2-1-3-5-7/h4-8H,1-3H3;1-5H2,(H,8,9)
InChIKeyDKCOBAFSOXEFTC-UHFFFAOYSA-N
XLogP3.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
(4-methylphenyl)sulfonyloxymethyl pyrrolidine-1-carboxylate
CID 140882249
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
2-(4-methylphenyl)sulfonyl-1-piperidin-1-ylethanone
CID 56731899
N-methyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 135006273
4-methyl-N-[(2R,3R)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]benzenesulfonamide
CID 41255102
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547

Frequently Asked Questions

What is the IUPAC name of piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate (CID 174656480) is piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C)cc1.O=C(O)N1CCCCC1.
What is the InChIKey of piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is DKCOBAFSOXEFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C6H11NO2/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10;8-6(9)7-4-2-1-3-5-7/h4-8H,1-3H3;1-5H2,(H,8,9).
What are the key properties of piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate?
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 343.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 174656480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).