tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C15H21NO2S — CID 90440438

IUPACtert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(Cc2cccs2)CC1
InChIInChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)16-8-6-12(7-9-16)11-13-5-4-10-19-13/h4-6,10H,7-9,11H2,1-3H3
InChIKeyRGNNZHIXSHGTKU-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90440438) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90440438
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Nametert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(Cc2cccs2)CC1
InChIInChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)16-8-6-12(7-9-16)11-13-5-4-10-19-13/h4-6,10H,7-9,11H2,1-3H3
InChIKeyRGNNZHIXSHGTKU-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90440438) is tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(Cc2cccs2)CC1.
What is the InChIKey of tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RGNNZHIXSHGTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(2,3)18-14(17)16-8-6-12(7-9-16)11-13-5-4-10-19-13/h4-6,10H,7-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 279.40 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90440438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).