(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate

C19H21NO3S — CID 78844754

IUPAC(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
SMILESCc1cccc(OC(=O)C2CCCCN2C(=O)c2cccs2)c1C
InChIInChI=1S/C19H21NO3S/c1-13-7-5-9-16(14(13)2)23-19(22)15-8-3-4-11-20(15)18(21)17-10-6-12-24-17/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3
InChIKeyXQGDTOCNTWXXML-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.97
Rot. Bonds3

About (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate

(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate (PubChem CID 78844754) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
PubChem CID78844754
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
SMILESCc1cccc(OC(=O)C2CCCCN2C(=O)c2cccs2)c1C
InChIInChI=1S/C19H21NO3S/c1-13-7-5-9-16(14(13)2)23-19(22)15-8-3-4-11-20(15)18(21)17-10-6-12-24-17/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3
InChIKeyXQGDTOCNTWXXML-UHFFFAOYSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate (CID 78844754) is (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate is Cc1cccc(OC(=O)C2CCCCN2C(=O)c2cccs2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is XQGDTOCNTWXXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-7-5-9-16(14(13)2)23-19(22)15-8-3-4-11-20(15)18(21)17-10-6-12-24-17/h5-7,9-10,12,15H,3-4,8,11H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate?
(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 78844754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).