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

C14H23NO2 — CID 58739337

IUPACtert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CC=CC[C@H]21
InChIInChI=1S/C14H23NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,11-12H,6-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyVQCZOHRIZYCWSX-NWDGAFQWSA-N
MW237.34 g/mol
LogP3.35
Rot. Bonds

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

tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate (PubChem CID 58739337) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
PubChem CID58739337
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]2CC=CC[C@H]21
InChIInChI=1S/C14H23NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,11-12H,6-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyVQCZOHRIZYCWSX-NWDGAFQWSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 83488482
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
CID 95387190
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
CID 174538050
CID 174538050
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 161427506

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate (CID 58739337) is tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]2CC=CC[C@H]21.
What is the InChIKey of tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
The InChIKey is VQCZOHRIZYCWSX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,11-12H,6-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate?
tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 58739337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).