tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate

C10H17NO2 — CID 56987398

IUPACtert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC=N1
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-5-7-11-8/h7-8H,4-6H2,1-3H3
InChIKeyFDUPWQGIDWXORL-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate

tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate (PubChem CID 56987398) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate
PubChem CID56987398
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC=N1
InChIInChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-5-7-11-8/h7-8H,4-6H2,1-3H3
InChIKeyFDUPWQGIDWXORL-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate?
The IUPAC name of tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate (CID 56987398) is tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate is CC(C)(C)OC(=O)C1CCCC=N1.
What is the InChIKey of tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate?
The InChIKey is FDUPWQGIDWXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)13-9(12)8-6-4-5-7-11-8/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate?
tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 56987398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).