tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate

C14H21NO2 — CID 140630497

IUPACtert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CC=CC=C21
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,9,11H,6-8,10H2,1-3H3
InChIKeyPQVOJPOTEGLRBO-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.48
Rot. Bonds

About tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate

tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate (PubChem CID 140630497) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
PubChem CID140630497
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CC=CC=C21
InChIInChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,9,11H,6-8,10H2,1-3H3
InChIKeyPQVOJPOTEGLRBO-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate (CID 140630497) is tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2CC=CC=C21.
What is the InChIKey of tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
The InChIKey is PQVOJPOTEGLRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,9,11H,6-8,10H2,1-3H3.
What are the key properties of tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate?
tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,4a,5-tetrahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 140630497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).