[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C22H30FNO4S — CID 98331250

IUPAC[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC[C@H]1[C@@H](OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H30FNO4S/c1-14-17-12-16(22(17,2)3)13-19(14)28-21(25)15-8-10-24(11-9-15)29(26,27)20-7-5-4-6-18(20)23/h4-7,14-17,19H,8-13H2,1-3H3/t14-,16-,17-,19+/m1/s1
InChIKeyMBLHPHOEBDBRME-MYZZLAAOSA-N
MW423.55 g/mol
LogP3.84
Rot. Bonds4

About [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 98331250) has the molecular formula C22H30FNO4S and a molecular weight of 423.55 g/mol. Its IUPAC name is [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID98331250
Molecular FormulaC22H30FNO4S
Molecular Weight423.55 g/mol
Exact Mass423.19
IUPAC Name[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESC[C@H]1[C@@H](OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C22H30FNO4S/c1-14-17-12-16(22(17,2)3)13-19(14)28-21(25)15-8-10-24(11-9-15)29(26,27)20-7-5-4-6-18(20)23/h4-7,14-17,19H,8-13H2,1-3H3/t14-,16-,17-,19+/m1/s1
InChIKeyMBLHPHOEBDBRME-MYZZLAAOSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 124726741
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543854
methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124790792
[2-(1-cyclopropylethylamino)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55400201
N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27670600
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27665709

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 98331250) is [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is C[C@H]1[C@@H](OC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MBLHPHOEBDBRME-MYZZLAAOSA-N. The full InChI is InChI=1S/C22H30FNO4S/c1-14-17-12-16(22(17,2)3)13-19(14)28-21(25)15-8-10-24(11-9-15)29(26,27)20-7-5-4-6-18(20)23/h4-7,14-17,19H,8-13H2,1-3H3/t14-,16-,17-,19+/m1/s1.
What are the key properties of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 98331250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).