tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate

C28H42N2O5S — CID 170774842

IUPACtert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@]1(NS(=O)(=O)C=C)CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H42N2O5S/c1-6-18-28(29-36(32,33)7-2)19-11-20-30(26(31)35-27(3,4)5)25(28)21-34-24-16-14-23(15-17-24)22-12-9-8-10-13-22/h6-10,12-13,23-25,29H,1-2,11,14-21H2,3-5H3/t23?,24?,25-,28-/m0/s1
InChIKeyRKSPVRWEHNRXIN-KXYAPNRYSA-N
MW518.72 g/mol
LogP5.51
Rot. Bonds9

About tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate

tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate (PubChem CID 170774842) has the molecular formula C28H42N2O5S and a molecular weight of 518.72 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
PubChem CID170774842
Molecular FormulaC28H42N2O5S
Molecular Weight518.72 g/mol
Exact Mass518.28
IUPAC Nametert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@]1(NS(=O)(=O)C=C)CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C28H42N2O5S/c1-6-18-28(29-36(32,33)7-2)19-11-20-30(26(31)35-27(3,4)5)25(28)21-34-24-16-14-23(15-17-24)22-12-9-8-10-13-22/h6-10,12-13,23-25,29H,1-2,11,14-21H2,3-5H3/t23?,24?,25-,28-/m0/s1
InChIKeyRKSPVRWEHNRXIN-KXYAPNRYSA-N
XLogP5.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
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-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774875
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 (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-[[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 3-[[(S)-tert-butylsulfinyl]amino]-3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774883
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate (CID 170774842) is tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate is C=CC[C@]1(NS(=O)(=O)C=C)CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is RKSPVRWEHNRXIN-KXYAPNRYSA-N. The full InChI is InChI=1S/C28H42N2O5S/c1-6-18-28(29-36(32,33)7-2)19-11-20-30(26(31)35-27(3,4)5)25(28)21-34-24-16-14-23(15-17-24)22-12-9-8-10-13-22/h6-10,12-13,23-25,29H,1-2,11,14-21H2,3-5H3/t23?,24?,25-,28-/m0/s1.
What are the key properties of tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 518.72 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 170774842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).