tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate

C30H38FN3O6S — CID 118120605

IUPACtert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(CN3CCC[C@@H](Oc4cc(F)c(C(=O)NS(C)(=O)=O)cc4C4CC4)C3)c2C1
InChIInChI=1S/C30H38FN3O6S/c1-30(2,3)40-29(36)34-16-21-8-5-7-20(25(21)18-34)15-33-12-6-9-22(17-33)39-27-14-26(31)24(13-23(27)19-10-11-19)28(35)32-41(4,37)38/h5,7-8,13-14,19,22H,6,9-12,15-18H2,1-4H3,(H,32,35)/t22-/m1/s1
InChIKeyACRXUTDAWYNQIQ-JOCHJYFZSA-N
MW587.71 g/mol
LogP4.69
Rot. Bonds7

About tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 118120605) has the molecular formula C30H38FN3O6S and a molecular weight of 587.71 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID118120605
Molecular FormulaC30H38FN3O6S
Molecular Weight587.71 g/mol
Exact Mass587.25
IUPAC Nametert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccc(CN3CCC[C@@H](Oc4cc(F)c(C(=O)NS(C)(=O)=O)cc4C4CC4)C3)c2C1
InChIInChI=1S/C30H38FN3O6S/c1-30(2,3)40-29(36)34-16-21-8-5-7-20(25(21)18-34)15-33-12-6-9-22(17-33)39-27-14-26(31)24(13-23(27)19-10-11-19)28(35)32-41(4,37)38/h5,7-8,13-14,19,22H,6,9-12,15-18H2,1-4H3,(H,32,35)/t22-/m1/s1
InChIKeyACRXUTDAWYNQIQ-JOCHJYFZSA-N
XLogP4.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
CID 118353665
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111371
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
CID 118111220
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111223
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118120241
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate (CID 118120605) is tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cccc(CN3CCC[C@@H](Oc4cc(F)c(C(=O)NS(C)(=O)=O)cc4C4CC4)C3)c2C1.
What is the InChIKey of tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ACRXUTDAWYNQIQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38FN3O6S/c1-30(2,3)40-29(36)34-16-21-8-5-7-20(25(21)18-34)15-33-12-6-9-22(17-33)39-27-14-26(31)24(13-23(27)19-10-11-19)28(35)32-41(4,37)38/h5,7-8,13-14,19,22H,6,9-12,15-18H2,1-4H3,(H,32,35)/t22-/m1/s1.
What are the key properties of tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 118120605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).