tert-butyl 3,4-dihydropyridine-5-carboxylate

C10H15NO2 — CID 141106106

IUPACtert-butyl 3,4-dihydropyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=CCC1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h6-7H,4-5H2,1-3H3
InChIKeyOUCIDXQSUIHSMD-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl 3,4-dihydropyridine-5-carboxylate

tert-butyl 3,4-dihydropyridine-5-carboxylate (PubChem CID 141106106) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is tert-butyl 3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dihydropyridine-5-carboxylate
PubChem CID141106106
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nametert-butyl 3,4-dihydropyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=CCC1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h6-7H,4-5H2,1-3H3
InChIKeyOUCIDXQSUIHSMD-UHFFFAOYSA-N
XLogP2.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

t-Butyl pyrazolo[4,3-b]-pyridine-6-carboxylate
CID 162368596
ethyl 4-oxo-3H-pyridine-5-carboxylate
CID 22498653
pentyl 4-oxo-3H-pyridine-5-carboxylate
CID 70374280
Acetyl 2-[(ethylideneamino)methylidene]butanoate
CID 91468691
tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
CID 141172846
methyl 5-oxo-4H-pyridine-3-carboxylate
CID 141251035
Methyl 3,4-dihydropyridine-5-carboxylate
CID 141382984
Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711
Ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate
CID 162716775
Azane;tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 175986378
Methyl 1-methyl-3,4-dihydropyridin-1-ium-5-carboxylate
CID 101924978

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dihydropyridine-5-carboxylate?
The IUPAC name of tert-butyl 3,4-dihydropyridine-5-carboxylate (CID 141106106) is tert-butyl 3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3,4-dihydropyridine-5-carboxylate is CC(C)(C)OC(=O)C1=CN=CCC1.
What is the InChIKey of tert-butyl 3,4-dihydropyridine-5-carboxylate?
The InChIKey is OUCIDXQSUIHSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3,4-dihydropyridine-5-carboxylate?
tert-butyl 3,4-dihydropyridine-5-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 141106106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).