ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate

C14H23NO5S — CID 78915883

IUPACethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H23NO5S/c1-2-20-14(17)12-5-3-4-7-15(12)13(16)9-11-6-8-21(18,19)10-11/h11-12H,2-10H2,1H3
InChIKeyRXFUKVJCTGROOG-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.76
Rot. Bonds4

About ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate

ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate (PubChem CID 78915883) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
PubChem CID78915883
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Nameethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H23NO5S/c1-2-20-14(17)12-5-3-4-7-15(12)13(16)9-11-6-8-21(18,19)10-11/h11-12H,2-10H2,1H3
InChIKeyRXFUKVJCTGROOG-UHFFFAOYSA-N
XLogP0.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(2-piperidin-3-ylacetyl)piperidine-2-carboxylate
CID 62676158
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
ethyl 1-(1-aminocyclohexanecarbonyl)piperidine-2-carboxylate
CID 60952886
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
CID 115539005
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl (2R)-1-prop-2-enoylpiperidine-2-carboxylate
CID 121255112
ethyl 1-[2-(3-methylazetidin-3-yl)oxyacetyl]piperidine-2-carboxylate
CID 102655936
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate (CID 78915883) is ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate?
The InChIKey is RXFUKVJCTGROOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-2-20-14(17)12-5-3-4-7-15(12)13(16)9-11-6-8-21(18,19)10-11/h11-12H,2-10H2,1H3.
What are the key properties of ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate?
ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 78915883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).