tert-butyl 1,2-dihydropyridine-5-carboxylate

C10H15NO2 — CID 159948262

IUPACtert-butyl 1,2-dihydropyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CNCC=C1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h4-5,7,11H,6H2,1-3H3
InChIKeyOBTQLDFGQNYZEM-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl 1,2-dihydropyridine-5-carboxylate

tert-butyl 1,2-dihydropyridine-5-carboxylate (PubChem CID 159948262) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is tert-butyl 1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-dihydropyridine-5-carboxylate
PubChem CID159948262
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nametert-butyl 1,2-dihydropyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CNCC=C1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h4-5,7,11H,6H2,1-3H3
InChIKeyOBTQLDFGQNYZEM-UHFFFAOYSA-N
XLogP1.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen
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tert-butyl N-(1,2-dihydroazet-3-yl)carbamate
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CID 162139404
CID 162139404
ditert-butyl bicyclo[2.2.1]hepta-2,5-diene-2,5-dicarboxylate
CID 100946823
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3-(3-hydroxy-2,2-dimethylpropylidene)cyclopenta-1,4-diene-1-carboxylate
CID 154668634
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
(5S)-5-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-dihydropyrrole-5-carboxylic acid
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tert-butyl 1,6-dihydropyridazine-5-carboxylate
CID 169099915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-dihydropyridine-5-carboxylate?
The IUPAC name of tert-butyl 1,2-dihydropyridine-5-carboxylate (CID 159948262) is tert-butyl 1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1,2-dihydropyridine-5-carboxylate is CC(C)(C)OC(=O)C1=CNCC=C1.
What is the InChIKey of tert-butyl 1,2-dihydropyridine-5-carboxylate?
The InChIKey is OBTQLDFGQNYZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)13-9(12)8-5-4-6-11-7-8/h4-5,7,11H,6H2,1-3H3.
What are the key properties of tert-butyl 1,2-dihydropyridine-5-carboxylate?
tert-butyl 1,2-dihydropyridine-5-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 159948262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).