ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C22H34N2O5S — CID 130310345

IUPACethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H34N2O5S/c1-3-28-22(25)24-15-7-10-20(23-30(2,26)27)21(24)16-29-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,3,7,10-16H2,1-2H3/t18?,19?,20-,21-/m0/s1
InChIKeyGHZYGSCCYQLHKJ-JSRAGOMMSA-N
MW438.59 g/mol
LogP3.27
Rot. Bonds7

About ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310345) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310345
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Nameethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H34N2O5S/c1-3-28-22(25)24-15-7-10-20(23-30(2,26)27)21(24)16-29-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,3,7,10-16H2,1-2H3/t18?,19?,20-,21-/m0/s1
InChIKeyGHZYGSCCYQLHKJ-JSRAGOMMSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 130310345) is ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is GHZYGSCCYQLHKJ-JSRAGOMMSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-3-28-22(25)24-15-7-10-20(23-30(2,26)27)21(24)16-29-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,18-21,23H,3,7,10-16H2,1-2H3/t18?,19?,20-,21-/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).