(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid

C11H16N2O5S — CID 81123403

IUPAC(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)NC2C=CS(=O)(=O)C2)C1
InChIInChI=1S/C11H16N2O5S/c14-10(15)8-2-1-4-13(6-8)11(16)12-9-3-5-19(17,18)7-9/h3,5,8-9H,1-2,4,6-7H2,(H,12,16)(H,14,15)/t8-,9?/m0/s1
InChIKeyXZUDITYIHVDPEZ-IENPIDJESA-N
MW288.32 g/mol
LogP-0.20
Rot. Bonds2

About (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 81123403) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID81123403
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)NC2C=CS(=O)(=O)C2)C1
InChIInChI=1S/C11H16N2O5S/c14-10(15)8-2-1-4-13(6-8)11(16)12-9-3-5-19(17,18)7-9/h3,5,8-9H,1-2,4,6-7H2,(H,12,16)(H,14,15)/t8-,9?/m0/s1
InChIKeyXZUDITYIHVDPEZ-IENPIDJESA-N
XLogP-0.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrrolidine-1-carboxamide
CID 115583168
(3R)-1-[(1-methylpiperidin-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120892
1-[(2-methylcyclopropyl)carbamoyl]piperidine-3-carboxylic acid
CID 62409221
1-(azepan-1-yl)-2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]ethanone
CID 60694047
1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83113986
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124
(3R)-1-(piperidin-1-ylcarbamoyl)piperidine-3-carboxylic acid
CID 83020304
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
1-[[(1S,3R)-3-(piperidine-1-carbonyl)cyclopentyl]carbamoyl]piperidine-3-carboxylic acid
CID 122013071
(3S)-1-[(4,4-dimethylcyclohexyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125593
(3S)-1-[(2-methylcycloheptyl)carbamoyl]piperidine-3-carboxylic acid
CID 81123969
(3S)-1-[(3,5-dimethylcyclohexyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126261

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid (CID 81123403) is (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)NC2C=CS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is XZUDITYIHVDPEZ-IENPIDJESA-N. The full InChI is InChI=1S/C11H16N2O5S/c14-10(15)8-2-1-4-13(6-8)11(16)12-9-3-5-19(17,18)7-9/h3,5,8-9H,1-2,4,6-7H2,(H,12,16)(H,14,15)/t8-,9?/m0/s1.
What are the key properties of (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 288.32 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).