tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium

C31H48F2N2O6S — CID 175795352

IUPACtert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium
SMILESCCOC(=O)CC1(N[S+]([O-])C(C)(C)C)C(COC2CCC(c3ccccc3)CC2)N(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C31H48F2N2O6S/c1-8-39-26(36)20-30(34-42(38)29(5,6)7)25(35(19-18-31(30,32)33)27(37)41-28(2,3)4)21-40-24-16-14-23(15-17-24)22-12-10-9-11-13-22/h9-13,23-25,34H,8,14-21H2,1-7H3
InChIKeyUVMHKLWDKKFCDN-UHFFFAOYSA-N
MW614.80 g/mol
LogP6.12
Rot. Bonds9

About tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium

tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium (PubChem CID 175795352) has the molecular formula C31H48F2N2O6S and a molecular weight of 614.80 g/mol. Its IUPAC name is tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium
PubChem CID175795352
Molecular FormulaC31H48F2N2O6S
Molecular Weight614.80 g/mol
Exact Mass614.32
IUPAC Nametert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium
SMILESCCOC(=O)CC1(N[S+]([O-])C(C)(C)C)C(COC2CCC(c3ccccc3)CC2)N(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C31H48F2N2O6S/c1-8-39-26(36)20-30(34-42(38)29(5,6)7)25(35(19-18-31(30,32)33)27(37)41-28(2,3)4)21-40-24-16-14-23(15-17-24)22-12-10-9-11-13-22/h9-13,23-25,34H,8,14-21H2,1-7H3
InChIKeyUVMHKLWDKKFCDN-UHFFFAOYSA-N
XLogP6.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774883
tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774850
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774875
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
CID 170774842
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107747

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium (CID 175795352) is tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium is CCOC(=O)CC1(N[S+]([O-])C(C)(C)C)C(COC2CCC(c3ccccc3)CC2)N(C(=O)OC(C)(C)C)CCC1(F)F.
What is the InChIKey of tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium?
The InChIKey is UVMHKLWDKKFCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F2N2O6S/c1-8-39-26(36)20-30(34-42(38)29(5,6)7)25(35(19-18-31(30,32)33)27(37)41-28(2,3)4)21-40-24-16-14-23(15-17-24)22-12-10-9-11-13-22/h9-13,23-25,34H,8,14-21H2,1-7H3.
What are the key properties of tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium?
tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium has a molecular weight of 614.80 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175795352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).