tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C25H39ClN2O6S — CID 166107797

IUPACtert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)(NS(=O)(=O)CCl)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H39ClN2O6S/c1-24(2,3)34-23(30)28-15-7-14-25(17-29,27-35(31,32)18-26)22(28)16-33-21-12-10-20(11-13-21)19-8-5-4-6-9-19/h4-6,8-9,20-22,27,29H,7,10-18H2,1-3H3
InChIKeyFQHZOLQVPDYYTG-UHFFFAOYSA-N
MW531.12 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 166107797) has the molecular formula C25H39ClN2O6S and a molecular weight of 531.12 g/mol. Its IUPAC name is tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID166107797
Molecular FormulaC25H39ClN2O6S
Molecular Weight531.12 g/mol
Exact Mass530.22
IUPAC Nametert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CO)(NS(=O)(=O)CCl)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H39ClN2O6S/c1-24(2,3)34-23(30)28-15-7-14-25(17-29,27-35(31,32)18-26)22(28)16-33-21-12-10-20(11-13-21)19-8-5-4-6-9-19/h4-6,8-9,20-22,27,29H,7,10-18H2,1-3H3
InChIKeyFQHZOLQVPDYYTG-UHFFFAOYSA-N
XLogP3.98
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.12
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
CID 170774842
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 (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
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-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 166107797) is tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CO)(NS(=O)(=O)CCl)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is FQHZOLQVPDYYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN2O6S/c1-24(2,3)34-23(30)28-15-7-14-25(17-29,27-35(31,32)18-26)22(28)16-33-21-12-10-20(11-13-21)19-8-5-4-6-9-19/h4-6,8-9,20-22,27,29H,7,10-18H2,1-3H3.
What are the key properties of tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 531.12 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166107797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).