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

C12H20N2O5S — CID 81039875

IUPAC1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H20N2O5S/c15-11(16)10-5-1-2-6-14(10)12(17)13-8-9-4-3-7-20(9,18)19/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyMEHUCVFLNPUEEZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.21
Rot. Bonds3

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

1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid (PubChem CID 81039875) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
PubChem CID81039875
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C12H20N2O5S/c15-11(16)10-5-1-2-6-14(10)12(17)13-8-9-4-3-7-20(9,18)19/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyMEHUCVFLNPUEEZ-UHFFFAOYSA-N
XLogP0.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 81041913
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61191761
2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 81040817
1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350073
1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 64564669
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237
1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205
(2S)-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55227623
(2S)-1-(thian-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113363940

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid (CID 81039875) is 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid?
The InChIKey is MEHUCVFLNPUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11(16)10-5-1-2-6-14(10)12(17)13-8-9-4-3-7-20(9,18)19/h9-10H,1-8H2,(H,13,17)(H,15,16).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid?
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 81039875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).