ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate

C12H21NO5S — CID 43431326

IUPACethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H21NO5S/c1-3-18-12(15)10-5-4-7-13(9-10)11(14)6-8-19(2,16)17/h10H,3-9H2,1-2H3
InChIKeyOEGKVVZDASYZQG-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.22
Rot. Bonds5

About ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate

ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate (PubChem CID 43431326) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate
PubChem CID43431326
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Nameethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H21NO5S/c1-3-18-12(15)10-5-4-7-13(9-10)11(14)6-8-19(2,16)17/h10H,3-9H2,1-2H3
InChIKeyOEGKVVZDASYZQG-UHFFFAOYSA-N
XLogP0.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-{[1-(ethylsulfonyl)piperidin-4-yl]carbonyl}piperidine-3-carboxylate
CID 3243463
Ethyl 1-(1-(cyclopropylsulfonyl)azetidine-3-carbonyl)piperidine-3-carboxylate
CID 71785553
Ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-3-carboxylate
CID 43404430
1-[3-(Cyclopentanesulfonyl)propanoyl]piperidine-3-carboxylic acid
CID 119136730
Ethyl 1-(ethylsulfonyl)piperidine-3-carboxylate
CID 17060320
1-(3-Methylsulfonylpropyl)piperidine-3-carboxylic acid
CID 63191349
Ethyl 3-methylsulfonyl-1-propan-2-ylpiperidine-3-carboxylate
CID 67986561
1-O-tert-butyl 3-O-ethyl 3-methylsulfanylpiperidine-1,3-dicarboxylate
CID 141826823
Methyl 1-(2-methylpropanoyl)-3-methylsulfanylpiperidine-3-carboxylate
CID 169692224
Ethyl 1-(3-methylsulfonyloxypropyl)piperidine-3-carboxylate
CID 19261841
ethyl (3R)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate
CID 26496092
ethyl (3S)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-3-carboxylate
CID 26496095

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate (CID 43431326) is ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCS(C)(=O)=O)C1.
What is the InChIKey of ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate?
The InChIKey is OEGKVVZDASYZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-3-18-12(15)10-5-4-7-13(9-10)11(14)6-8-19(2,16)17/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate?
ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylsulfonylpropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 43431326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).