tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium

C25H31F3N2O3S — CID 173144955

IUPACtert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](Cc1ccc(F)c(F)c1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H31F3N2O3S/c1-25(2,3)34(32)29-21(15-19-9-10-20(26)23(28)22(19)27)18-11-13-30(14-12-18)24(31)33-16-17-7-5-4-6-8-17/h4-10,18,21,29H,11-16H2,1-3H3/t21-,34?/m1/s1
InChIKeyDRSCJJIPVBVFIZ-VZESWDRUSA-N
MW496.60 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium

tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium (PubChem CID 173144955) has the molecular formula C25H31F3N2O3S and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium
PubChem CID173144955
Molecular FormulaC25H31F3N2O3S
Molecular Weight496.60 g/mol
Exact Mass496.20
IUPAC Nametert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium
SMILESCC(C)(C)[S+]([O-])N[C@H](Cc1ccc(F)c(F)c1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H31F3N2O3S/c1-25(2,3)34(32)29-21(15-19-9-10-20(26)23(28)22(19)27)18-11-13-30(14-12-18)24(31)33-16-17-7-5-4-6-8-17/h4-10,18,21,29H,11-16H2,1-3H3/t21-,34?/m1/s1
InChIKeyDRSCJJIPVBVFIZ-VZESWDRUSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium with MolForge

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Related Compounds

benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 59009390
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-[(1S)-1-(ethylamino)-3-hydroxypropyl]piperidine-1-carboxylate
CID 97177469
benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
CID 66940158
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 4-[(1S)-1-(cyclopropylamino)-3-hydroxypropyl]piperidine-1-carboxylate
CID 97169782
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium (CID 173144955) is tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium is CC(C)(C)[S+]([O-])N[C@H](Cc1ccc(F)c(F)c1F)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium?
The InChIKey is DRSCJJIPVBVFIZ-VZESWDRUSA-N. The full InChI is InChI=1S/C25H31F3N2O3S/c1-25(2,3)34(32)29-21(15-19-9-10-20(26)23(28)22(19)27)18-11-13-30(14-12-18)24(31)33-16-17-7-5-4-6-8-17/h4-10,18,21,29H,11-16H2,1-3H3/t21-,34?/m1/s1.
What are the key properties of tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium?
tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium has a molecular weight of 496.60 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium is sourced from PubChem (CID 173144955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).