tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate

C15H25NO2 — CID 11448106

IUPACtert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
SMILESC[C@@H]1CC[C@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO2/c1-11-9-10-12-7-5-6-8-13(12)16(11)14(17)18-15(2,3)4/h5-6,11-13H,7-10H2,1-4H3/t11-,12-,13+/m1/s1
InChIKeyBSTZAPSHYSNINW-UPJWGTAASA-N
MW251.37 g/mol
LogP3.74
Rot. Bonds

About tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate

tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate (PubChem CID 11448106) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
PubChem CID11448106
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nametert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
SMILESC[C@@H]1CC[C@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO2/c1-11-9-10-12-7-5-6-8-13(12)16(11)14(17)18-15(2,3)4/h5-6,11-13H,7-10H2,1-4H3/t11-,12-,13+/m1/s1
InChIKeyBSTZAPSHYSNINW-UPJWGTAASA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate (CID 11448106) is tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate is C[C@@H]1CC[C@H]2CC=CC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
The InChIKey is BSTZAPSHYSNINW-UPJWGTAASA-N. The full InChI is InChI=1S/C15H25NO2/c1-11-9-10-12-7-5-6-8-13(12)16(11)14(17)18-15(2,3)4/h5-6,11-13H,7-10H2,1-4H3/t11-,12-,13+/m1/s1.
What are the key properties of tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11448106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).