1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid

C12H19NO5S — CID 43649109

IUPAC1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c14-11(7-9-4-6-19(17,18)8-9)13-5-2-1-3-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyXSAGHLATEHODIC-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.28
Rot. Bonds3

About 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid

1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 43649109) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID43649109
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c14-11(7-9-4-6-19(17,18)8-9)13-5-2-1-3-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyXSAGHLATEHODIC-UHFFFAOYSA-N
XLogP0.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylate
CID 78915883
1-(2-cyclohexylpyrrolidin-1-yl)-2-(1,1-dioxothiolan-3-yl)ethanone
CID 56816745
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636
2-(1,1-dioxothiolan-3-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79029120
methyl 2-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-2-yl]acetate
CID 61009428
(2S)-1-[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 80520090
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-(2-methylbutan-2-yl)pyrrolidin-1-yl]ethanone
CID 97325895
(2R)-1-[2-(1-aminocyclobutyl)acetyl]piperidine-2-carboxylic acid
CID 79854851
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
1-[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61205598
3-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791093
2-(1,1-dioxothiolan-3-yl)-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)ethanone
CID 62273014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid (CID 43649109) is 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is XSAGHLATEHODIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c14-11(7-9-4-6-19(17,18)8-9)13-5-2-1-3-10(13)12(15)16/h9-10H,1-8H2,(H,15,16).
What are the key properties of 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid?
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).