benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid

C20H25NO5S — CID 88501986

IUPACbenzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)C1CCCCN1
InChIInChI=1S/C13H17NO2.C7H8O3S/c15-13(12-8-4-5-9-14-12)16-10-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,12,14H,4-5,8-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyYQJKFQJFGDAGIN-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.11
Rot. Bonds4

About benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid

benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 88501986) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
PubChem CID88501986
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namebenzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)C1CCCCN1
InChIInChI=1S/C13H17NO2.C7H8O3S/c15-13(12-8-4-5-9-14-12)16-10-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,12,14H,4-5,8-10H2;2-5H,1H3,(H,8,9,10)
InChIKeyYQJKFQJFGDAGIN-UHFFFAOYSA-N
XLogP3.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate;4-methylbenzenesulfonic acid
CID 169444963
benzyl 2-piperidin-4-ylacetate;4-methylbenzenesulfonic acid
CID 86753665
4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 87577597
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
(2-methylphenyl)methyl pyrrolidine-2-carboxylate
CID 82114190
benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate
CID 54062276
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
(phenylmethoxyamino) (2S)-piperidine-2-carboxylate
CID 139413453
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 87853296

Frequently Asked Questions

What is the IUPAC name of benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid (CID 88501986) is benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)C1CCCCN1.
What is the InChIKey of benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is YQJKFQJFGDAGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C7H8O3S/c15-13(12-8-4-5-9-14-12)16-10-11-6-2-1-3-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,12,14H,4-5,8-10H2;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid?
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 391.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88501986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).