1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid

C19H28N2O4S — CID 90726636

IUPAC1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)C1c2ccccc2C2(CCN(C(=O)O)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C19H28N2O4S/c1-18(2,3)16-14-7-5-6-8-15(14)19(13-21(16)26(4,24)25)9-11-20(12-10-19)17(22)23/h5-8,16H,9-13H2,1-4H3,(H,22,23)
InChIKeyCTJRZTCWSHEWIG-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.06
Rot. Bonds1

About 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid

1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid (PubChem CID 90726636) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
PubChem CID90726636
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)C1c2ccccc2C2(CCN(C(=O)O)CC2)CN1S(C)(=O)=O
InChIInChI=1S/C19H28N2O4S/c1-18(2,3)16-14-7-5-6-8-15(14)19(13-21(16)26(4,24)25)9-11-20(12-10-19)17(22)23/h5-8,16H,9-13H2,1-4H3,(H,22,23)
InChIKeyCTJRZTCWSHEWIG-UHFFFAOYSA-N
XLogP3.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid (CID 90726636) is 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid is CC(C)(C)C1c2ccccc2C2(CCN(C(=O)O)CC2)CN1S(C)(=O)=O.
What is the InChIKey of 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
The InChIKey is CTJRZTCWSHEWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-18(2,3)16-14-7-5-6-8-15(14)19(13-21(16)26(4,24)25)9-11-20(12-10-19)17(22)23/h5-8,16H,9-13H2,1-4H3,(H,22,23).
What are the key properties of 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid?
1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 90726636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).