tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

C21H27NO5S — CID 12883915

IUPACtert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCC(C)(C)OC(=O)[C@@H]1Cc2ccccc2CN1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,12,15H,8-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKeyUGZXWWPMJSGWLE-YDALLXLXSA-N
MW405.52 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid

tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 12883915) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nametert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
PubChem CID12883915
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Nametert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
SMILESCC(C)(C)OC(=O)[C@@H]1Cc2ccccc2CN1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19NO2.C7H8O3S/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,12,15H,8-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
InChIKeyUGZXWWPMJSGWLE-YDALLXLXSA-N
XLogP3.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid (CID 12883915) is tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid is CC(C)(C)OC(=O)[C@@H]1Cc2ccccc2CN1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is UGZXWWPMJSGWLE-YDALLXLXSA-N. The full InChI is InChI=1S/C14H19NO2.C7H8O3S/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,12,15H,8-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1.
What are the key properties of tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid?
tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 405.52 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 12883915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).