methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate

C21H30N2O5S — CID 58381955

IUPACmethyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate
SMILESCCN1c2ccccc2C(CS(=O)(=O)ON2CCC(C(=O)OC)CC2)=CC1(C)C
InChIInChI=1S/C21H30N2O5S/c1-5-23-19-9-7-6-8-18(19)17(14-21(23,2)3)15-29(25,26)28-22-12-10-16(11-13-22)20(24)27-4/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyYNJZJLKEOQVKAM-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.83
Rot. Bonds6

About methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate

methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate (PubChem CID 58381955) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate
PubChem CID58381955
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Namemethyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate
SMILESCCN1c2ccccc2C(CS(=O)(=O)ON2CCC(C(=O)OC)CC2)=CC1(C)C
InChIInChI=1S/C21H30N2O5S/c1-5-23-19-9-7-6-8-18(19)17(14-21(23,2)3)15-29(25,26)28-22-12-10-16(11-13-22)20(24)27-4/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyYNJZJLKEOQVKAM-UHFFFAOYSA-N
XLogP2.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
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methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 62005683
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
methyl 1-[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 55353705
methyl 1-[(2-aminophenyl)sulfamoyl]piperidine-4-carboxylate
CID 43605594
methyl 1-[[7-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydroquinolin-4-yl]methylsulfonyl]piperidine-4-carboxylate
CID 58350931

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate (CID 58381955) is methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate is CCN1c2ccccc2C(CS(=O)(=O)ON2CCC(C(=O)OC)CC2)=CC1(C)C.
What is the InChIKey of methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate?
The InChIKey is YNJZJLKEOQVKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-5-23-19-9-7-6-8-18(19)17(14-21(23,2)3)15-29(25,26)28-22-12-10-16(11-13-22)20(24)27-4/h6-9,14,16H,5,10-13,15H2,1-4H3.
What are the key properties of methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate?
methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-ethyl-2,2-dimethylquinolin-4-yl)methylsulfonyloxy]piperidine-4-carboxylate is sourced from PubChem (CID 58381955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).