(2,4,5-trimethylphenyl) piperidine-4-carboxylate

C15H21NO2 — CID 82118759

IUPAC(2,4,5-trimethylphenyl) piperidine-4-carboxylate
SMILESCc1cc(C)c(OC(=O)C2CCNCC2)cc1C
InChIInChI=1S/C15H21NO2/c1-10-8-12(3)14(9-11(10)2)18-15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3
InChIKeyGQNYEVYLTKPSMZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.52
Rot. Bonds2

About (2,4,5-trimethylphenyl) piperidine-4-carboxylate

(2,4,5-trimethylphenyl) piperidine-4-carboxylate (PubChem CID 82118759) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2,4,5-trimethylphenyl) piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,4,5-trimethylphenyl) piperidine-4-carboxylate
PubChem CID82118759
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2,4,5-trimethylphenyl) piperidine-4-carboxylate
SMILESCc1cc(C)c(OC(=O)C2CCNCC2)cc1C
InChIInChI=1S/C15H21NO2/c1-10-8-12(3)14(9-11(10)2)18-15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3
InChIKeyGQNYEVYLTKPSMZ-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyphenyl) piperidine-4-carboxylate
CID 117125932
(3,5-dimethoxyphenyl) piperidine-4-carboxylate
CID 94276991
(2-tert-butylphenyl) piperidine-4-carboxylate
CID 82121784
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
pyrrolidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116568229
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517
methyl piperidine-4-carboxylate;hydrochloride
CID 18783829
deuterium monohydride;molecular hydrogen;(2,3,4,5-tetramethylphenyl) 4-methylcyclohexane-1-carboxylate
CID 158863010
piperidine-4-carboperoxoic acid
CID 19094880
(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone
CID 116916868
phenyl (3S)-pyrrolidine-3-carboxylate
CID 130688527

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylphenyl) piperidine-4-carboxylate?
The IUPAC name of (2,4,5-trimethylphenyl) piperidine-4-carboxylate (CID 82118759) is (2,4,5-trimethylphenyl) piperidine-4-carboxylate.
What is the SMILES notation for (2,4,5-trimethylphenyl) piperidine-4-carboxylate?
The canonical SMILES for (2,4,5-trimethylphenyl) piperidine-4-carboxylate is Cc1cc(C)c(OC(=O)C2CCNCC2)cc1C.
What is the InChIKey of (2,4,5-trimethylphenyl) piperidine-4-carboxylate?
The InChIKey is GQNYEVYLTKPSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10-8-12(3)14(9-11(10)2)18-15(17)13-4-6-16-7-5-13/h8-9,13,16H,4-7H2,1-3H3.
What are the key properties of (2,4,5-trimethylphenyl) piperidine-4-carboxylate?
(2,4,5-trimethylphenyl) piperidine-4-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylphenyl) piperidine-4-carboxylate is sourced from PubChem (CID 82118759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).