tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate

C14H25NO2 — CID 66469091

IUPACtert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C14H25NO2/c1-14(2,3)17-13(16)12-9-8-10-6-4-5-7-11(10)15-12/h10-12,15H,4-9H2,1-3H3
InChIKeyFWXAVYRKUBAIIP-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate

tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate (PubChem CID 66469091) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
PubChem CID66469091
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C14H25NO2/c1-14(2,3)17-13(16)12-9-8-10-6-4-5-7-11(10)15-12/h10-12,15H,4-9H2,1-3H3
InChIKeyFWXAVYRKUBAIIP-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate with MolForge

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Related Compounds

(2R,4aR,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 58011217
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031
(2S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 10977514
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
CID 167731308
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
tert-butyl 6-methylpiperidine-2-carboxylate
CID 78131880
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 106188161
tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828
1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469893
3-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoic acid
CID 66471212
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate (CID 66469091) is tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate is CC(C)(C)OC(=O)C1CCC2CCCCC2N1.
What is the InChIKey of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The InChIKey is FWXAVYRKUBAIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,3)17-13(16)12-9-8-10-6-4-5-7-11(10)15-12/h10-12,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate is sourced from PubChem (CID 66469091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).