tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

C19H27FN2O4S — CID 102383635

IUPACtert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(F)ccc12
InChIInChI=1S/C19H27FN2O4S/c1-18(2,3)26-17(23)21-9-7-19(8-10-21)13-22(27(4,24)25)12-14-11-15(20)5-6-16(14)19/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeySDEGQCCMPUVVLK-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 102383635) has the molecular formula C19H27FN2O4S and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID102383635
Molecular FormulaC19H27FN2O4S
Molecular Weight398.50 g/mol
Exact Mass398.17
IUPAC Nametert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(F)ccc12
InChIInChI=1S/C19H27FN2O4S/c1-18(2,3)26-17(23)21-9-7-19(8-10-21)13-22(27(4,24)25)12-14-11-15(20)5-6-16(14)19/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeySDEGQCCMPUVVLK-UHFFFAOYSA-N
XLogP2.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10030020, Example 161
CID 132114731
US10030020, Example 146
CID 132114737
tert-butyl 2,3-dihydro-1H-spiro(isoquinoline-4,4'-piperidine)-2-carboxylate hydrochloride
CID 49760901
2-(2-Methoxyethyl)-1'-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]
CID 97400696
1'-ethylsulfonyl-N,N-dimethylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
CID 97400747
Tert-butyl 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 16127416
Tert-butyl 7-fluoro-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 102404978
1,1-Dimethylethyl 5-fluoro-3,4-dihydro-2(1H)-isoquinolinecarboxylate
CID 15112493
(E)-1-(2-(methylsulfonyl)-2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-1'-yl)-3-(2-(trifluoromethyl)phenyl)prop-2-en-1-one
CID 44226868
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
tert-Butyl 1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate
CID 49760902
Ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
CID 58089826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (CID 102383635) is tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)Cc1cc(F)ccc12.
What is the InChIKey of tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is SDEGQCCMPUVVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O4S/c1-18(2,3)26-17(23)21-9-7-19(8-10-21)13-22(27(4,24)25)12-14-11-15(20)5-6-16(14)19/h5-6,11H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 102383635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).