tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate

C15H27F3N2O4S — CID 97341418

IUPACtert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(CCCS(C)(=O)=O)C1
InChIInChI=1S/C15H27F3N2O4S/c1-14(2,3)24-13(21)19-11-6-7-12(15(16,17)18)20(10-11)8-5-9-25(4,22)23/h11-12H,5-10H2,1-4H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyVBJLDUNPJHTMDZ-RYUDHWBXSA-N
MW388.45 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate (PubChem CID 97341418) has the molecular formula C15H27F3N2O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate
PubChem CID97341418
Molecular FormulaC15H27F3N2O4S
Molecular Weight388.45 g/mol
Exact Mass388.16
IUPAC Nametert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(CCCS(C)(=O)=O)C1
InChIInChI=1S/C15H27F3N2O4S/c1-14(2,3)24-13(21)19-11-6-7-12(15(16,17)18)20(10-11)8-5-9-25(4,22)23/h11-12H,5-10H2,1-4H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyVBJLDUNPJHTMDZ-RYUDHWBXSA-N
XLogP2.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[methyl(2-methylsulfonylethyl)amino]cyclohexyl]carbamate
CID 126578176
tert-butyl N-[4-(3,3,3-trifluoropropylsulfonylamino)cyclohexyl]carbamate
CID 169495134
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethanesulfonic acid
CID 91444664
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
ethyl 1-(2-methoxyethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 175559350
tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate (CID 97341418) is tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(CCCS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
The InChIKey is VBJLDUNPJHTMDZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H27F3N2O4S/c1-14(2,3)24-13(21)19-11-6-7-12(15(16,17)18)20(10-11)8-5-9-25(4,22)23/h11-12H,5-10H2,1-4H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate has a molecular weight of 388.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S)-1-(3-methylsulfonylpropyl)-6-(trifluoromethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 97341418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).