tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C32H53N3O6S — CID 170774850

IUPACtert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CNC[C@]1(NS(=O)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C32H53N3O6S/c1-8-39-28(36)21-33-23-32(34-42(38)31(5,6)7)19-12-20-35(29(37)41-30(2,3)4)27(32)22-40-26-17-15-25(16-18-26)24-13-10-9-11-14-24/h9-11,13-14,25-27,33-34H,8,12,15-23H2,1-7H3/t25?,26?,27-,32+,42?/m0/s1
InChIKeyLHCSJPWTESSGHE-ISBKZFRWSA-N
MW607.86 g/mol
LogP5.07
Rot. Bonds11

About tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 170774850) has the molecular formula C32H53N3O6S and a molecular weight of 607.86 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID170774850
Molecular FormulaC32H53N3O6S
Molecular Weight607.86 g/mol
Exact Mass607.37
IUPAC Nametert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)CNC[C@]1(NS(=O)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C32H53N3O6S/c1-8-39-28(36)21-33-23-32(34-42(38)31(5,6)7)19-12-20-35(29(37)41-30(2,3)4)27(32)22-40-26-17-15-25(16-18-26)24-13-10-9-11-14-24/h9-11,13-14,25-27,33-34H,8,12,15-23H2,1-7H3/t25?,26?,27-,32+,42?/m0/s1
InChIKeyLHCSJPWTESSGHE-ISBKZFRWSA-N
XLogP5.07
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

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 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
CID 170774842
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-[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-[[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
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl 3-[[(R)-tert-butylsulfinyl]amino]-3-(nitromethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 166107476

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 170774850) is tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is CCOC(=O)CNC[C@]1(NS(=O)C(C)(C)C)CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is LHCSJPWTESSGHE-ISBKZFRWSA-N. The full InChI is InChI=1S/C32H53N3O6S/c1-8-39-28(36)21-33-23-32(34-42(38)31(5,6)7)19-12-20-35(29(37)41-30(2,3)4)27(32)22-40-26-17-15-25(16-18-26)24-13-10-9-11-14-24/h9-11,13-14,25-27,33-34H,8,12,15-23H2,1-7H3/t25?,26?,27-,32+,42?/m0/s1.
What are the key properties of tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 607.86 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170774850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).