tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate

C14H19NO2 — CID 124603961

IUPACtert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCNc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)11-8-9-15-12-7-5-4-6-10(11)12/h4-7,11,15H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyZUCQWEXUKWQYRO-NSHDSACASA-N
MW233.31 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate

tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate (PubChem CID 124603961) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
PubChem CID124603961
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCNc2ccccc21
InChIInChI=1S/C14H19NO2/c1-14(2,3)17-13(16)11-8-9-15-12-7-5-4-6-10(11)12/h4-7,11,15H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyZUCQWEXUKWQYRO-NSHDSACASA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutylethyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 106202949
N-(3-methylpentan-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 106328633
2-methyl-1-(1,2,3,4-tetrahydroquinolin-4-yl)pentan-1-one
CID 107890284
2-(3-methoxypropoxy)ethyl 1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 103178424
N',N'-dimethyl-1,2,3,4-tetrahydroquinoline-4-carbohydrazide
CID 83022374
(3,4-dimethylcyclohexyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598150
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
(4-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598164
(3,4-dimethoxypyrrolidin-1-yl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 103533053
N-(4-hydroxy-2,2-dimethylbutyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
CID 106147953
(4-ethoxyphenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598113
2-(4-ethylphenyl)-1-(1,2,3,4-tetrahydroquinolin-4-yl)ethanone
CID 116598165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The IUPAC name of tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate (CID 124603961) is tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The canonical SMILES for tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate is CC(C)(C)OC(=O)[C@H]1CCNc2ccccc21.
What is the InChIKey of tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate?
The InChIKey is ZUCQWEXUKWQYRO-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)11-8-9-15-12-7-5-4-6-10(11)12/h4-7,11,15H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate?
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate is sourced from PubChem (CID 124603961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).