(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate

C17H25NO4S — CID 124506427

IUPAC(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@@H](C(=O)Oc2cc(C)ccc2C)C1
InChIInChI=1S/C17H25NO4S/c1-4-10-23(20,21)18-9-5-6-15(12-18)17(19)22-16-11-13(2)7-8-14(16)3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/t15-/m1/s1
InChIKeyVHGTUGITHQZBFB-OAHLLOKOSA-N
MW339.46 g/mol
LogP2.66
Rot. Bonds5

About (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate

(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate (PubChem CID 124506427) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate
PubChem CID124506427
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@@H](C(=O)Oc2cc(C)ccc2C)C1
InChIInChI=1S/C17H25NO4S/c1-4-10-23(20,21)18-9-5-6-15(12-18)17(19)22-16-11-13(2)7-8-14(16)3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/t15-/m1/s1
InChIKeyVHGTUGITHQZBFB-OAHLLOKOSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 1-propylsulfonylpiperidine-3-carboxylate
CID 6471685
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
(3R)-N-(3-chloro-4-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51941069
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 134042885
(3S)-N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956611
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
3-[(2-methylphenoxy)methyl]-1-propylsulfonylpiperidine
CID 110638480
cyclopropyl-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]methanone
CID 55682841

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate (CID 124506427) is (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate is CCCS(=O)(=O)N1CCC[C@@H](C(=O)Oc2cc(C)ccc2C)C1.
What is the InChIKey of (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate?
The InChIKey is VHGTUGITHQZBFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-4-10-23(20,21)18-9-5-6-15(12-18)17(19)22-16-11-13(2)7-8-14(16)3/h7-8,11,15H,4-6,9-10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate?
(2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) (3R)-1-propylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 124506427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).