tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate

C21H29FN2O6S — CID 118353665

IUPACtert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1
InChIInChI=1S/C21H29FN2O6S/c1-21(2,3)30-20(26)24-9-5-6-14(12-24)29-18-11-17(22)16(10-15(18)13-7-8-13)19(25)23-31(4,27)28/h10-11,13-14H,5-9,12H2,1-4H3,(H,23,25)
InChIKeyLMMAPVPTXSZTEC-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate

tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate (PubChem CID 118353665) has the molecular formula C21H29FN2O6S and a molecular weight of 456.54 g/mol. Its IUPAC name is tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
PubChem CID118353665
Molecular FormulaC21H29FN2O6S
Molecular Weight456.54 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1
InChIInChI=1S/C21H29FN2O6S/c1-21(2,3)30-20(26)24-9-5-6-14(12-24)29-18-11-17(22)16(10-15(18)13-7-8-13)19(25)23-31(4,27)28/h10-11,13-14H,5-9,12H2,1-4H3,(H,23,25)
InChIKeyLMMAPVPTXSZTEC-UHFFFAOYSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[(3R)-3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidin-1-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 118120605
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118359652
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-piperidin-3-yloxybenzamide;2,2,2-trifluoroacetic acid
CID 118110851
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
CID 118111220
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-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
6-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyquinoline-7-carboxylic acid
CID 126573691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate (CID 118353665) is tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1.
What is the InChIKey of tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is LMMAPVPTXSZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O6S/c1-21(2,3)30-20(26)24-9-5-6-14(12-24)29-18-11-17(22)16(10-15(18)13-7-8-13)19(25)23-31(4,27)28/h10-11,13-14H,5-9,12H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118353665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).