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

C15H27NO2 — CID 11780034

IUPACtert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESC[C@@H]1C=C[C@@H](C(C)(C)C)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-10-8-9-11(14(2,3)4)16-12(10)13(17)18-15(5,6)7/h8-12,16H,1-7H3/t10-,11+,12-/m1/s1
InChIKeyVFIOMBCEMRMHHQ-GRYCIOLGSA-N
MW253.39 g/mol
LogP2.91
Rot. Bonds1

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

tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate (PubChem CID 11780034) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
PubChem CID11780034
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nametert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESC[C@@H]1C=C[C@@H](C(C)(C)C)N[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO2/c1-10-8-9-11(14(2,3)4)16-12(10)13(17)18-15(5,6)7/h8-12,16H,1-7H3/t10-,11+,12-/m1/s1
InChIKeyVFIOMBCEMRMHHQ-GRYCIOLGSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
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tert-butyl 6-methylpiperidine-2-carboxylate
CID 78131880
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
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tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
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tert-butyl cyclopropanecarboxylate
CID 157212632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate (CID 11780034) is tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate is C[C@@H]1C=C[C@@H](C(C)(C)C)N[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The InChIKey is VFIOMBCEMRMHHQ-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H27NO2/c1-10-8-9-11(14(2,3)4)16-12(10)13(17)18-15(5,6)7/h8-12,16H,1-7H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,6S)-6-tert-butyl-3-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 11780034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).