tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate

C16H29NO2 — CID 134884361

IUPACtert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCCCCCC1C=C[C@@H](C)[C@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C16H29NO2/c1-6-7-8-9-13-11-10-12(2)14(17-13)15(18)19-16(3,4)5/h10-14,17H,6-9H2,1-5H3/t12-,13?,14-/m1/s1
InChIKeyGJICCSJRAUPCMJ-WYAMFQBQSA-N
MW267.41 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate

tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate (PubChem CID 134884361) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate
PubChem CID134884361
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCCCCCC1C=C[C@@H](C)[C@H](C(=O)OC(C)(C)C)N1
InChIInChI=1S/C16H29NO2/c1-6-7-8-9-13-11-10-12(2)14(17-13)15(18)19-16(3,4)5/h10-14,17H,6-9H2,1-5H3/t12-,13?,14-/m1/s1
InChIKeyGJICCSJRAUPCMJ-WYAMFQBQSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate (CID 134884361) is tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate is CCCCCC1C=C[C@@H](C)[C@H](C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The InChIKey is GJICCSJRAUPCMJ-WYAMFQBQSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-7-8-9-13-11-10-12(2)14(17-13)15(18)19-16(3,4)5/h10-14,17H,6-9H2,1-5H3/t12-,13?,14-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 134884361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).