tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate

C20H29FN2O6S — CID 53261979

IUPACtert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOC(=O)Nc2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C20H29FN2O6S/c1-20(2,3)29-19(25)23-10-7-14(8-11-23)9-12-28-18(24)22-17-6-5-15(13-16(17)21)30(4,26)27/h5-6,13-14H,7-12H2,1-4H3,(H,22,24)
InChIKeyBBLAPYLDVSPBEV-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate (PubChem CID 53261979) has the molecular formula C20H29FN2O6S and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
PubChem CID53261979
Molecular FormulaC20H29FN2O6S
Molecular Weight444.53 g/mol
Exact Mass444.17
IUPAC Nametert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOC(=O)Nc2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C20H29FN2O6S/c1-20(2,3)29-19(25)23-10-7-14(8-11-23)9-12-28-18(24)22-17-6-5-15(13-16(17)21)30(4,26)27/h5-6,13-14H,7-12H2,1-4H3,(H,22,24)
InChIKeyBBLAPYLDVSPBEV-UHFFFAOYSA-N
XLogP3.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]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

tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 46200842
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-[2-[6-(2-fluoro-4-methylsulfonylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidine-1-carboxylate
CID 131988162
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 151807736
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate (CID 53261979) is tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOC(=O)Nc2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate?
The InChIKey is BBLAPYLDVSPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O6S/c1-20(2,3)29-19(25)23-10-7-14(8-11-23)9-12-28-18(24)22-17-6-5-15(13-16(17)21)30(4,26)27/h5-6,13-14H,7-12H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 53261979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).