[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate

C18H26F2N2O5S — CID 167462949

IUPAC[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(NC(=O)OC(C)(C)C)CC2(F)F)cc1
InChIInChI=1S/C18H26F2N2O5S/c1-13-5-7-15(8-6-13)28(24,25)26-11-14-9-10-22(12-18(14,19)20)21-16(23)27-17(2,3)4/h5-8,14H,9-12H2,1-4H3,(H,21,23)
InChIKeyMUAFRZXVFRKPES-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.10
Rot. Bonds5

About [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate

[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 167462949) has the molecular formula C18H26F2N2O5S and a molecular weight of 420.48 g/mol. Its IUPAC name is [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID167462949
Molecular FormulaC18H26F2N2O5S
Molecular Weight420.48 g/mol
Exact Mass420.15
IUPAC Name[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCN(NC(=O)OC(C)(C)C)CC2(F)F)cc1
InChIInChI=1S/C18H26F2N2O5S/c1-13-5-7-15(8-6-13)28(24,25)26-11-14-9-10-22(12-18(14,19)20)21-16(23)27-17(2,3)4/h5-8,14H,9-12H2,1-4H3,(H,21,23)
InChIKeyMUAFRZXVFRKPES-UHFFFAOYSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate 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 (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate (CID 167462949) is [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCN(NC(=O)OC(C)(C)C)CC2(F)F)cc1.
What is the InChIKey of [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MUAFRZXVFRKPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O5S/c1-13-5-7-15(8-6-13)28(24,25)26-11-14-9-10-22(12-18(14,19)20)21-16(23)27-17(2,3)4/h5-8,14H,9-12H2,1-4H3,(H,21,23).
What are the key properties of [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate?
[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 420.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).