ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate

C15H26N2O5S — CID 45371999

IUPACethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-15(19)12-6-9-16(10-7-12)14(18)13-5-4-8-17(11-13)23(2,20)21/h12-13H,3-11H2,1-2H3
InChIKeyYIBHISWBLYCOFK-UHFFFAOYSA-N
MW346.45 g/mol
LogP0.46
Rot. Bonds4

About ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate (PubChem CID 45371999) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate
PubChem CID45371999
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Nameethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C15H26N2O5S/c1-3-22-15(19)12-6-9-16(10-7-12)14(18)13-5-4-8-17(11-13)23(2,20)21/h12-13H,3-11H2,1-2H3
InChIKeyYIBHISWBLYCOFK-UHFFFAOYSA-N
XLogP0.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[1-(Methylsulfonyl)piperidin-3-yl]carbonyl}morpholine
CID 3238726
Ethyl 1-{[1-(methylsulfonyl)piperidin-3-yl]carbonyl}piperidine-3-carboxylate
CID 3243322
Ethyl 1-{[1-(ethylsulfonyl)piperidin-4-yl]carbonyl}piperidine-3-carboxylate
CID 3243463
Ethyl 4-{[1-(methylsulfonyl)piperidin-3-yl]carbonyl}piperazine-1-carboxylate
CID 2990891
Ethyl 1-{[1-(ethylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3238413
Ethyl 1-(1-methylsulfonylpiperidine-4-carbonyl)piperidine-4-carboxylate
CID 900332
ethyl 4-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 6938503
ethyl 4-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 6938504
Ethyl 1-{[1-(dimethylsulfamoyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 17617873
Ethyl 1-{[1-(methylsulfonyl)piperidin-4-yl]carbonyl}piperidine-3-carboxylate
CID 19582930
ethyl 1-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 27276929
ethyl 1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 27276930

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate (CID 45371999) is ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is YIBHISWBLYCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-3-22-15(19)12-6-9-16(10-7-12)14(18)13-5-4-8-17(11-13)23(2,20)21/h12-13H,3-11H2,1-2H3.
What are the key properties of ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 45371999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).